[(3S)-3-[(3S)-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-5-methyl-2-oxopyrrolidin-1-yl]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 4-chloro-2-hydroxybenzoate

C30H31ClN4O8 — CID 70331177

IUPAC[(3S)-3-[(3S)-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-5-methyl-2-oxopyrrolidin-1-yl]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 4-chloro-2-hydroxybenzoate
SMILESCOc1cccc2[nH]c(C(=O)N[C@H]3CC(C)N(C(C[C@@H]4CCNC4=O)C(=O)COC(=O)c4ccc(Cl)cc4O)C3=O)cc12
InChIInChI=1S/C30H31ClN4O8/c1-15-10-22(34-28(39)21-13-19-20(33-21)4-3-5-26(19)42-2)29(40)35(15)23(11-16-8-9-32-27(16)38)25(37)14-43-30(41)18-7-6-17(31)12-24(18)36/h3-7,12-13,15-16,22-23,33,36H,8-11,14H2,1-2H3,(H,32,38)(H,34,39)/t15?,16-,22-,23?/m0/s1
InChIKeyRQFRKWYRCBCAPK-CLEPQLRLSA-N
MW611.05 g/mol
LogP2.58
Rot. Bonds10

About [(3S)-3-[(3S)-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-5-methyl-2-oxopyrrolidin-1-yl]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 4-chloro-2-hydroxybenzoate

[(3S)-3-[(3S)-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-5-methyl-2-oxopyrrolidin-1-yl]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 4-chloro-2-hydroxybenzoate (PubChem CID 70331177) has the molecular formula C30H31ClN4O8 and a molecular weight of 611.05 g/mol. Its IUPAC name is [(3S)-3-[(3S)-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-5-methyl-2-oxopyrrolidin-1-yl]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 4-chloro-2-hydroxybenzoate.

Molecular Properties

Compound Name[(3S)-3-[(3S)-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-5-methyl-2-oxopyrrolidin-1-yl]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 4-chloro-2-hydroxybenzoate
PubChem CID70331177
Molecular FormulaC30H31ClN4O8
Molecular Weight611.05 g/mol
Exact Mass610.18
IUPAC Name[(3S)-3-[(3S)-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-5-methyl-2-oxopyrrolidin-1-yl]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 4-chloro-2-hydroxybenzoate
SMILESCOc1cccc2[nH]c(C(=O)N[C@H]3CC(C)N(C(C[C@@H]4CCNC4=O)C(=O)COC(=O)c4ccc(Cl)cc4O)C3=O)cc12
InChIInChI=1S/C30H31ClN4O8/c1-15-10-22(34-28(39)21-13-19-20(33-21)4-3-5-26(19)42-2)29(40)35(15)23(11-16-8-9-32-27(16)38)25(37)14-43-30(41)18-7-6-17(31)12-24(18)36/h3-7,12-13,15-16,22-23,33,36H,8-11,14H2,1-2H3,(H,32,38)(H,34,39)/t15?,16-,22-,23?/m0/s1
InChIKeyRQFRKWYRCBCAPK-CLEPQLRLSA-N
XLogP2.58
TPSA167.13 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500611.05
LogP ≤ 52.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [(3S)-3-[(3S)-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-5-methyl-2-oxopyrrolidin-1-yl]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 4-chloro-2-hydroxybenzoate with MolForge

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Related Compounds

N-[1-[4-(2,6-difluorophenoxy)-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]-5-methyl-2-oxopyrrolidin-3-yl]-4-methoxy-1H-indole-2-carboxamide
CID 163226856
[(1R)-1-[(3S)-5-amino-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-2-oxopiperidin-1-yl]-2-[(3S)-2-oxopyrrolidin-3-yl]ethyl] thiocyanate
CID 167238383
[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-[2-[[4-chloro-3-oxo-1-(2-oxopyrrolidin-3-yl)butan-2-yl]amino]-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide
CID 156882320
[(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
[(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]acetyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2,6-dimethylbenzoate;propane
CID 143139081
[(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
[(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] 5-methoxy-3-methylimidazole-4-carboxylate
CID 156882236
[(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
N-[2-[[4-hydroxy-3-oxo-1-[(3S)-2-oxopyrrolidin-3-yl]butan-2-yl]amino]-2-oxoethyl]-4-methoxy-1H-indole-2-carboxamide
CID 143139060

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[(3S)-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-5-methyl-2-oxopyrrolidin-1-yl]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 4-chloro-2-hydroxybenzoate?
The IUPAC name of [(3S)-3-[(3S)-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-5-methyl-2-oxopyrrolidin-1-yl]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 4-chloro-2-hydroxybenzoate (CID 70331177) is [(3S)-3-[(3S)-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-5-methyl-2-oxopyrrolidin-1-yl]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 4-chloro-2-hydroxybenzoate.
What is the SMILES notation for [(3S)-3-[(3S)-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-5-methyl-2-oxopyrrolidin-1-yl]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 4-chloro-2-hydroxybenzoate?
The canonical SMILES for [(3S)-3-[(3S)-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-5-methyl-2-oxopyrrolidin-1-yl]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 4-chloro-2-hydroxybenzoate is COc1cccc2[nH]c(C(=O)N[C@H]3CC(C)N(C(C[C@@H]4CCNC4=O)C(=O)COC(=O)c4ccc(Cl)cc4O)C3=O)cc12.
What is the InChIKey of [(3S)-3-[(3S)-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-5-methyl-2-oxopyrrolidin-1-yl]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 4-chloro-2-hydroxybenzoate?
The InChIKey is RQFRKWYRCBCAPK-CLEPQLRLSA-N. The full InChI is InChI=1S/C30H31ClN4O8/c1-15-10-22(34-28(39)21-13-19-20(33-21)4-3-5-26(19)42-2)29(40)35(15)23(11-16-8-9-32-27(16)38)25(37)14-43-30(41)18-7-6-17(31)12-24(18)36/h3-7,12-13,15-16,22-23,33,36H,8-11,14H2,1-2H3,(H,32,38)(H,34,39)/t15?,16-,22-,23?/m0/s1.
What are the key properties of [(3S)-3-[(3S)-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-5-methyl-2-oxopyrrolidin-1-yl]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 4-chloro-2-hydroxybenzoate?
[(3S)-3-[(3S)-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-5-methyl-2-oxopyrrolidin-1-yl]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 4-chloro-2-hydroxybenzoate has a molecular weight of 611.05 g/mol, XLogP of 2.58, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-3-[(3S)-3-[(4-methoxy-1H-indole-2-carbonyl)amino]-5-methyl-2-oxopyrrolidin-1-yl]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 4-chloro-2-hydroxybenzoate is sourced from PubChem (CID 70331177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).