[(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

C30H35N5O7 — CID 156882208

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-2-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-2-carboxylate (PubChem CID 156882208) 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-2-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-2-carboxylate
• PubChem CID: 156882208
• Molecular Formula: C30H35N5O7
• Molecular Weight: 577.64 g/mol
• Exact Mass: 577.25
• 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-2-carboxylate
• SMILES: 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)c3ccccn3)cc12
• InChI: InChI=1S/C30H35N5O7/c1-17(2)13-23(35-29(39)24-15-19-20(33-24)8-6-9-26(19)41-3)28(38)34-22(14-18-10-12-32-27(18)37)25(36)16-42-30(40)21-7-4-5-11-31-21/h4-9,11,15,17-18,22-23,33H,10,12-14,16H2,1-3H3,(H,32,37)(H,34,38)(H,35,39)/t18-,22-,23-/m0/s1
• InChIKey: SDJNQSRMNBQNLG-TZYHBYERSA-N
• XLogP: 2.15
• TPSA: 168.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.64
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

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-2-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-2-carboxylate (CID 156882208) 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-2-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-2-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-2-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)c3ccccn3)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-2-carboxylate?

The InChIKey is SDJNQSRMNBQNLG-TZYHBYERSA-N. The full InChI is InChI=1S/C30H35N5O7/c1-17(2)13-23(35-29(39)24-15-19-20(33-24)8-6-9-26(19)41-3)28(38)34-22(14-18-10-12-32-27(18)37)25(36)16-42-30(40)21-7-4-5-11-31-21/h4-9,11,15,17-18,22-23,33H,10,12-14,16H2,1-3H3,(H,32,37)(H,34,38)(H,35,39)/t18-,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-2-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-2-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-2-carboxylate is sourced from PubChem (CID 156882208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).