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

C30H35N5O7 — CID 156882253

IUPAC[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] pyridine-4-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)c3ccncc3)cc12
InChIInChI=1S/C30H35N5O7/c1-17(2)13-23(35-29(39)24-15-20-21(33-24)5-4-6-26(20)41-3)28(38)34-22(14-19-9-12-32-27(19)37)25(36)16-42-30(40)18-7-10-31-11-8-18/h4-8,10-11,15,17,19,22-23,33H,9,12-14,16H2,1-3H3,(H,32,37)(H,34,38)(H,35,39)/t19-,22-,23-/m0/s1
InChIKeyNLAPWJPSACTEBE-VJBMBRPKSA-N
MW577.64 g/mol
LogP2.15
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] pyridine-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] pyridine-4-carboxylate (PubChem CID 156882253) has the molecular formula C30H35N5O7 and a molecular weight of 577.64 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] pyridine-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] pyridine-4-carboxylate
PubChem CID156882253
Molecular FormulaC30H35N5O7
Molecular Weight577.64 g/mol
Exact Mass577.25
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] pyridine-4-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)c3ccncc3)cc12
InChIInChI=1S/C30H35N5O7/c1-17(2)13-23(35-29(39)24-15-20-21(33-24)5-4-6-26(20)41-3)28(38)34-22(14-19-9-12-32-27(19)37)25(36)16-42-30(40)18-7-10-31-11-8-18/h4-8,10-11,15,17,19,22-23,33H,9,12-14,16H2,1-3H3,(H,32,37)(H,34,38)(H,35,39)/t19-,22-,23-/m0/s1
InChIKeyNLAPWJPSACTEBE-VJBMBRPKSA-N
XLogP2.15
TPSA168.58 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.64
LogP ≤ 52.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] pyridine-4-carboxylate with MolForge

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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] pyridine-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] pyridine-4-carboxylate (CID 156882253) is [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] pyridine-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] pyridine-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] pyridine-4-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)c3ccncc3)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] pyridine-4-carboxylate?
The InChIKey is NLAPWJPSACTEBE-VJBMBRPKSA-N. The full InChI is InChI=1S/C30H35N5O7/c1-17(2)13-23(35-29(39)24-15-20-21(33-24)5-4-6-26(20)41-3)28(38)34-22(14-19-9-12-32-27(19)37)25(36)16-42-30(40)18-7-10-31-11-8-18/h4-8,10-11,15,17,19,22-23,33H,9,12-14,16H2,1-3H3,(H,32,37)(H,34,38)(H,35,39)/t19-,22-,23-/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] pyridine-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] pyridine-4-carboxylate has a molecular weight of 577.64 g/mol, XLogP of 2.15, 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] pyridine-4-carboxylate is sourced from PubChem (CID 156882253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).