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54784-44-0 molecular structure
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N-(5-carbamimidamido-1-{2-[(carbamoylmethyl)carbamoyl]pyrrolidin-1-yl}-1-oxopentan-2-yl)-2-[2-(2-{3-hydroxy-2-[3-(1H-indol-3-yl)-2-{2-[(5-oxopyrrolidin-2-yl)formamido]-3-phenylpropanamido}propanamido]propanamido}-3-(4-hydroxyphenyl)propanamido)propanamido]-4-methylpentanamide

ChemBase ID: 132247
Molecular Formular: C59H79N15O13
Molecular Mass: 1206.35126
Monoisotopic Mass: 1205.59817766
SMILES and InChIs

SMILES:
CC(C)CC(C(=O)NC(CCCNC(=N)N)C(=O)N1CCCC1C(=O)NCC(=O)N)NC(=O)C(C)NC(=O)C(Cc1ccc(cc1)O)NC(=O)C(CO)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(Cc1ccccc1)NC(=O)C1CCC(=O)N1
Canonical SMILES:
OCC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)NC(C(=O)N1CCCC1C(=O)NCC(=O)N)CCCNC(=N)N)CC(C)C)C)Cc1ccc(cc1)O)NC(=O)C(Cc1c[nH]c2c1cccc2)NC(=O)C(NC(=O)C1CCC(=O)N1)Cc1ccccc1
InChI:
InChI=1S/C59H79N15O13/c1-32(2)25-42(53(82)68-41(15-9-23-63-59(61)62)58(87)74-24-10-16-47(74)57(86)65-30-48(60)77)69-50(79)33(3)66-52(81)43(27-35-17-19-37(76)20-18-35)71-56(85)46(31-75)73-55(84)45(28-36-29-64-39-14-8-7-13-38(36)39)72-54(83)44(26-34-11-5-4-6-12-34)70-51(80)40-21-22-49(78)67-40/h4-8,11-14,17-20,29,32-33,40-47,64,75-76H,9-10,15-16,21-28,30-31H2,1-3H3,(H2,60,77)(H,65,86)(H,66,81)(H,67,78)(H,68,82)(H,69,79)(H,70,80)(H,71,85)(H,72,83)(H,73,84)(H4,61,62,63)
InChIKey:
VQKMKQJDJGQSDZ-UHFFFAOYSA-N

Cite this record

CBID:132247 http://www.chembase.cn/molecule-132247.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-(5-carbamimidamido-1-{2-[(carbamoylmethyl)carbamoyl]pyrrolidin-1-yl}-1-oxopentan-2-yl)-2-[2-(2-{3-hydroxy-2-[3-(1H-indol-3-yl)-2-{2-[(5-oxopyrrolidin-2-yl)formamido]-3-phenylpropanamido}propanamido]propanamido}-3-(4-hydroxyphenyl)propanamido)propanamido]-4-methylpentanamide
IUPAC Traditional name
N-{5-carbamimidamido-1-[2-(carbamoylmethylcarbamoyl)pyrrolidin-1-yl]-1-oxopentan-2-yl}-2-[2-(2-{3-hydroxy-2-[3-(1H-indol-3-yl)-2-{2-[(5-oxopyrrolidin-2-yl)formamido]-3-phenylpropanamido}propanamido]propanamido}-3-(4-hydroxyphenyl)propanamido)propanamido]-4-methylpentanamide
Synonyms
[D-Phe2, D-Ala6]-LH-RH
CAS Number
54784-44-0
MDL Number
MFCD00079994
PubChem SID
162226524
PubChem CID
4150748

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
L0387 external link Add to cart Please log in.
Data Source Data ID
PubChem 4150748 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Rotatable Bonds 31  Lipinski's Rule of Five false 
Acid pKa 9.492739  H Acceptors 16 
H Donor 16  LogD (pH = 5.5) -5.17062 
LogD (pH = 7.4) -4.8905616  Log P -3.2459433 
Molar Refractivity 324.3493 cm3 Polarizability 122.79346 Å3
Polar Surface Area 443.45 Å2

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
RTECS
OK6600000 expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
60 expand Show data source
Safety Statements
53-22-36/37/39-45 expand Show data source
GHS Pictograms
GHS08 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H360 expand Show data source
GHS Precautionary statements
P201-P308 + P313 expand Show data source
Personal Protective Equipment
Eyeshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
≥97% (HPLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - L0387 external link
Amino Acid Sequence
pGlu-D-Phe-Trp-Ser-Tyr-D-Ala-Leu-Arg-Pro-Gly-NH2
Biochem/physiol Actions
LH-RH antagonist

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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