[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 5-methoxy-3-methylimidazole-4-carboxylate

C30H38N6O8 — CID 156882236

IUPAC[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 5-methoxy-3-methylimidazole-4-carboxylate
SMILESCOc1ncn(C)c1C(=O)OCC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)c1cc2c(OC)cccc2[nH]1
InChIInChI=1S/C30H38N6O8/c1-16(2)11-21(35-28(40)22-13-18-19(33-22)7-6-8-24(18)42-4)27(39)34-20(12-17-9-10-31-26(17)38)23(37)14-44-30(41)25-29(43-5)32-15-36(25)3/h6-8,13,15-17,20-21,33H,9-12,14H2,1-5H3,(H,31,38)(H,34,39)(H,35,40)/t17-,20-,21-/m0/s1
InChIKeyBLDCQBOJWXCGLW-YYWHXJBOSA-N
MW610.67 g/mol
LogP1.50
Rot. Bonds14

About [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 5-methoxy-3-methylimidazole-4-carboxylate

[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 5-methoxy-3-methylimidazole-4-carboxylate (PubChem CID 156882236) has the molecular formula C30H38N6O8 and a molecular weight of 610.67 g/mol. Its IUPAC name is [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 5-methoxy-3-methylimidazole-4-carboxylate.

Molecular Properties

Compound Name[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 5-methoxy-3-methylimidazole-4-carboxylate
PubChem CID156882236
Molecular FormulaC30H38N6O8
Molecular Weight610.67 g/mol
Exact Mass610.28
IUPAC Name[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 5-methoxy-3-methylimidazole-4-carboxylate
SMILESCOc1ncn(C)c1C(=O)OCC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)c1cc2c(OC)cccc2[nH]1
InChIInChI=1S/C30H38N6O8/c1-16(2)11-21(35-28(40)22-13-18-19(33-22)7-6-8-24(18)42-4)27(39)34-20(12-17-9-10-31-26(17)38)23(37)14-44-30(41)25-29(43-5)32-15-36(25)3/h6-8,13,15-17,20-21,33H,9-12,14H2,1-5H3,(H,31,38)(H,34,39)(H,35,40)/t17-,20-,21-/m0/s1
InChIKeyBLDCQBOJWXCGLW-YYWHXJBOSA-N
XLogP1.50
TPSA182.74 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500610.67
LogP ≤ 51.50
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 3-methylimidazole-4-carboxylate
CID 156882262
[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 1,4-dimethylpyrazole-5-carboxylate
CID 156882266
[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] pyridine-2-carboxylate
CID 156882208
[(3R)-3-[[(2R)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-(2-oxopyrrolidin-3-yl)butyl] 4-methylbenzoate
CID 11628550
[3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] hydrogen carbonate
CID 175250674
N-[1-[[4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166744875
N-[(2R)-1-[[(2S)-4-hydroxy-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166611577
N-[1-[[1-amino-1-oxo-3-(2-oxopyrrolidin-3-yl)propan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]-4-methoxy-1H-indole-2-carboxamide
CID 166840713
[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 4-methylpyridine-3-carboxylate
CID 156882230
(2S)-2-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-3-[(3S)-2-oxopyrrolidin-3-yl]propanoic acid
CID 156847051
[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] (3R)-1-methylpyrrolidine-3-carboxylate
CID 156882189
[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] (3S)-1-methylpyrrolidine-3-carboxylate
CID 156882186

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 5-methoxy-3-methylimidazole-4-carboxylate?
The IUPAC name of [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 5-methoxy-3-methylimidazole-4-carboxylate (CID 156882236) is [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 5-methoxy-3-methylimidazole-4-carboxylate.
What is the SMILES notation for [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 5-methoxy-3-methylimidazole-4-carboxylate?
The canonical SMILES for [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 5-methoxy-3-methylimidazole-4-carboxylate is COc1ncn(C)c1C(=O)OCC(=O)[C@H](C[C@@H]1CCNC1=O)NC(=O)[C@H](CC(C)C)NC(=O)c1cc2c(OC)cccc2[nH]1.
What is the InChIKey of [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 5-methoxy-3-methylimidazole-4-carboxylate?
The InChIKey is BLDCQBOJWXCGLW-YYWHXJBOSA-N. The full InChI is InChI=1S/C30H38N6O8/c1-16(2)11-21(35-28(40)22-13-18-19(33-22)7-6-8-24(18)42-4)27(39)34-20(12-17-9-10-31-26(17)38)23(37)14-44-30(41)25-29(43-5)32-15-36(25)3/h6-8,13,15-17,20-21,33H,9-12,14H2,1-5H3,(H,31,38)(H,34,39)(H,35,40)/t17-,20-,21-/m0/s1.
What are the key properties of [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 5-methoxy-3-methylimidazole-4-carboxylate?
[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 5-methoxy-3-methylimidazole-4-carboxylate has a molecular weight of 610.67 g/mol, XLogP of 1.50, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 5-methoxy-3-methylimidazole-4-carboxylate is sourced from PubChem (CID 156882236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).