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100111-07-7 molecular structure
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(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]propanamido]-4-carboxybutanamido]-3-carbamoylpropanamido]-4-methylpentanamido]-3-methylpentanamido]-3-carboxypropanamido]-3-hydroxypropanamido]-3-phenylpropanamido]-4-carbamoylbutanamido]-4-{[(1S,2S)-1-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}-2-methylbutyl]carbamoyl}butanoic acid

ChemBase ID: 132316
Molecular Formular: C65H101N15O25
Molecular Mass: 1492.58294
Monoisotopic Mass: 1491.70930381
SMILES and InChIs

SMILES:
CC[C@H](C)[C@@H](C(=O)N[C@@H](C(C)C)C(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)N)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CO)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H]([C@@H](C)CC)NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CC(=O)N)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](C)NC(=O)[C@H](CC(=O)O)N
Canonical SMILES:
CC[C@@H]([C@@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)N[C@H](C(=O)O)C(C)C)[C@H](CC)C)CCC(=O)O)CCC(=O)N)Cc1ccccc1)CO)CC(=O)O)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@H](CC(=O)O)N)C)CCC(=O)O)CC(=O)N)CC(C)C)C
InChI:
InChI=1S/C65H101N15O25/c1-10-31(7)51(80-61(100)39(23-29(3)4)73-59(98)41(26-45(68)83)75-56(95)37(18-21-46(84)85)70-53(92)33(9)69-54(93)35(66)25-48(88)89)63(102)76-42(27-49(90)91)60(99)77-43(28-81)62(101)74-40(24-34-15-13-12-14-16-34)58(97)72-36(17-20-44(67)82)55(94)71-38(19-22-47(86)87)57(96)79-52(32(8)11-2)64(103)78-50(30(5)6)65(104)105/h12-16,29-33,35-43,50-52,81H,10-11,17-28,66H2,1-9H3,(H2,67,82)(H2,68,83)(H,69,93)(H,70,92)(H,71,94)(H,72,97)(H,73,98)(H,74,101)(H,75,95)(H,76,102)(H,77,99)(H,78,103)(H,79,96)(H,80,100)(H,84,85)(H,86,87)(H,88,89)(H,90,91)(H,104,105)/t31-,32-,33-,35-,36-,37-,38-,39-,40-,41-,42-,43-,50-,51-,52-/m0/s1
InChIKey:
SLLIDJFLMJLJIA-CXWSTQGDSA-N

Cite this record

CBID:132316 http://www.chembase.cn/molecule-132316.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,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]propanamido]-4-carboxybutanamido]-3-carbamoylpropanamido]-4-methylpentanamido]-3-methylpentanamido]-3-carboxypropanamido]-3-hydroxypropanamido]-3-phenylpropanamido]-4-carbamoylbutanamido]-4-{[(1S,2S)-1-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}-2-methylbutyl]carbamoyl}butanoic acid
IUPAC Traditional name
(4S)-4-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S,3S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-[(2S)-2-amino-3-carboxypropanamido]propanamido]-4-carboxybutanamido]-3-carbamoylpropanamido]-4-methylpentanamido]-3-methylpentanamido]-3-carboxypropanamido]-3-hydroxypropanamido]-3-phenylpropanamido]-4-carbamoylbutanamido]-4-{[(1S,2S)-1-{[(1S)-1-carboxy-2-methylpropyl]carbamoyl}-2-methylbutyl]carbamoyl}butanoic acid
Synonyms
Prepro-gonadotropin releasing hormone fragment 14-26 human
Asp-Ala-Glu-Asn-Leu-Ile-Asp-Ser-Phe-Gln-Glu-Ile-Val
CAS Number
100111-07-7
MDL Number
MFCD00076590
PubChem SID
162226593
PubChem CID
16131399

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
A5667 external link Add to cart Please log in.
Data Source Data ID
PubChem 16131399 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.948158  H Acceptors 26 
H Donor 21  LogD (pH = 5.5) -15.11516 
LogD (pH = 7.4) -21.578138  Log P -8.78828 
Molar Refractivity 358.213 cm3 Polarizability 141.47704 Å3
Polar Surface Area 668.13 Å2 Rotatable Bonds 50 
Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
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
Gene Information
human ... GNRH1(2796) expand Show data source
Purity
≥97% (HPLC) expand Show data source
Compostion
Peptide content, ~65% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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