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66009-14-1 molecular structure
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(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-4-carboxybutanamido]-4-carboxybutanamido]-4-carboxybutanamido]-4-carboxybutanamido]-4-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}-2-carboxyethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl]carbamoyl}butanoic acid

ChemBase ID: 156627
Molecular Formular: C75H101N15O26
Molecular Mass: 1628.68934
Monoisotopic Mass: 1627.70421843
SMILES and InChIs

SMILES:
C[C@@H](C(=O)N[C@@H](Cc1ccc(cc1)O)C(=O)NCC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CC(C)C)N
Canonical SMILES:
OC(=O)CC[C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)NCC(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N)Cc1ccccc1)CC(=O)O)CC(C)C)Cc1c[nH]c2c1cccc2)Cc1ccc(cc1)O)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)N)CCC(=O)O)CCC(=O)O)CCC(=O)O)CCC(=O)O
InChI:
InChI=1S/C75H101N15O26/c1-37(2)29-45(76)66(107)82-48(20-25-59(95)96)69(110)84-50(22-27-61(99)100)71(112)86-51(23-28-62(101)102)72(113)85-49(21-26-60(97)98)70(111)83-47(19-24-58(93)94)68(109)80-39(5)65(106)88-54(32-41-15-17-43(91)18-16-41)67(108)79-36-57(92)81-55(33-42-35-78-46-14-10-9-13-44(42)46)74(115)89-53(30-38(3)4)73(114)90-56(34-63(103)104)75(116)87-52(64(77)105)31-40-11-7-6-8-12-40/h6-18,35,37-39,45,47-56,78,91H,19-34,36,76H2,1-5H3,(H2,77,105)(H,79,108)(H,80,109)(H,81,92)(H,82,107)(H,83,111)(H,84,110)(H,85,113)(H,86,112)(H,87,116)(H,88,106)(H,89,115)(H,90,114)(H,93,94)(H,95,96)(H,97,98)(H,99,100)(H,101,102)(H,103,104)/t39-,45-,47-,48-,49-,50-,51-,52-,53-,54-,55-,56-/m0/s1
InChIKey:
ZAYZEUBKUCMWMH-JNHINDNCSA-N

Cite this record

CBID:156627 http://www.chembase.cn/molecule-156627.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-4-carboxybutanamido]-4-carboxybutanamido]-4-carboxybutanamido]-4-carboxybutanamido]-4-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}-2-carboxyethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl]carbamoyl}butanoic acid
IUPAC Traditional name
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-4-methylpentanamido]-4-carboxybutanamido]-4-carboxybutanamido]-4-carboxybutanamido]-4-carboxybutanamido]-4-{[(1S)-1-{[(1S)-1-[({[(1S)-1-{[(1S)-1-{[(1S)-1-{[(1S)-1-carbamoyl-2-phenylethyl]carbamoyl}-2-carboxyethyl]carbamoyl}-3-methylbutyl]carbamoyl}-2-(1H-indol-3-yl)ethyl]carbamoyl}methyl)carbamoyl]-2-(4-hydroxyphenyl)ethyl]carbamoyl}ethyl]carbamoyl}butanoic acid
Synonyms
LHG-13
[Leu11]-HG-13
[Leucine32]Big gastrin I-(22-34) amide, human
Des-Trp1-[Leu12]-Mini Gastrin I, human
CAS Number
66009-14-1
EC Number
266-064-9
MDL Number
MFCD00076505
PubChem SID
162250764
PubChem CID
71312343

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
61893 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312343 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Rotatable Bonds 52  Lipinski's Rule of Five false 
Acid pKa 2.9986832  H Acceptors 27 
H Donor 22  LogD (pH = 5.5) -13.646826 
LogD (pH = 7.4) -21.964767  Log P -6.123229 
Molar Refractivity 399.6534 cm3 Polarizability 157.57228 Å3
Polar Surface Area 678.13 Å2

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Grade
PeptiSelect expand Show data source
Empirical Formula (Hill Notation)
C75H101N15O26 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 61893 external link
Antibody Adsorbant
H-Leu-Glu-Glu-Glu-Glu-Glu-Ala-Tyr-Gly-Trp-Leu-Asp-Phe-NH2 (+×NH3)
Other Notes
Biological and immunological properties1; Reviews on gastrin2,3,4,5

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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