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

C32H39N5O7 — CID 156882201

IUPAC[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2,4-dimethylpyridine-3-carboxylate
SMILESCOc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COC(=O)c3c(C)ccnc3C)cc12
InChIInChI=1S/C32H39N5O7/c1-17(2)13-24(37-31(41)25-15-21-22(35-25)7-6-8-27(21)43-5)30(40)36-23(14-20-10-12-34-29(20)39)26(38)16-44-32(42)28-18(3)9-11-33-19(28)4/h6-9,11,15,17,20,23-24,35H,10,12-14,16H2,1-5H3,(H,34,39)(H,36,40)(H,37,41)/t20-,23-,24-/m0/s1
InChIKeyJJJLBRJZOKYDRS-OYDLWJJNSA-N
MW605.69 g/mol
LogP2.77
Rot. Bonds13

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

[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2,4-dimethylpyridine-3-carboxylate (PubChem CID 156882201) has the molecular formula C32H39N5O7 and a molecular weight of 605.69 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] 2,4-dimethylpyridine-3-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] 2,4-dimethylpyridine-3-carboxylate
PubChem CID156882201
Molecular FormulaC32H39N5O7
Molecular Weight605.69 g/mol
Exact Mass605.28
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] 2,4-dimethylpyridine-3-carboxylate
SMILESCOc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COC(=O)c3c(C)ccnc3C)cc12
InChIInChI=1S/C32H39N5O7/c1-17(2)13-24(37-31(41)25-15-21-22(35-25)7-6-8-27(21)43-5)30(40)36-23(14-20-10-12-34-29(20)39)26(38)16-44-32(42)28-18(3)9-11-33-19(28)4/h6-9,11,15,17,20,23-24,35H,10,12-14,16H2,1-5H3,(H,34,39)(H,36,40)(H,37,41)/t20-,23-,24-/m0/s1
InChIKeyJJJLBRJZOKYDRS-OYDLWJJNSA-N
XLogP2.77
TPSA168.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.69
LogP ≤ 52.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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] 2,4-dimethylpyridine-3-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] 2,4-dimethylpyridine-3-carboxylate (CID 156882201) is [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2,4-dimethylpyridine-3-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] 2,4-dimethylpyridine-3-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] 2,4-dimethylpyridine-3-carboxylate is COc1cccc2[nH]c(C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](C[C@@H]3CCNC3=O)C(=O)COC(=O)c3c(C)ccnc3C)cc12.
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] 2,4-dimethylpyridine-3-carboxylate?
The InChIKey is JJJLBRJZOKYDRS-OYDLWJJNSA-N. The full InChI is InChI=1S/C32H39N5O7/c1-17(2)13-24(37-31(41)25-15-21-22(35-25)7-6-8-27(21)43-5)30(40)36-23(14-20-10-12-34-29(20)39)26(38)16-44-32(42)28-18(3)9-11-33-19(28)4/h6-9,11,15,17,20,23-24,35H,10,12-14,16H2,1-5H3,(H,34,39)(H,36,40)(H,37,41)/t20-,23-,24-/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] 2,4-dimethylpyridine-3-carboxylate?
[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2,4-dimethylpyridine-3-carboxylate has a molecular weight of 605.69 g/mol, XLogP of 2.77, 13 rotatable bonds, 4 hydrogen bond donors, and 8 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] 2,4-dimethylpyridine-3-carboxylate is sourced from PubChem (CID 156882201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).