[(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

C30H41N5O7 — CID 156882189

About [(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

[(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 (PubChem CID 156882189) has the molecular formula C30H41N5O7 and a molecular weight of 583.69 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] (3R)-1-methylpyrrolidine-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] (3R)-1-methylpyrrolidine-3-carboxylate
• PubChem CID: 156882189
• Molecular Formula: C30H41N5O7
• Molecular Weight: 583.69 g/mol
• Exact Mass: 583.30
• 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] (3R)-1-methylpyrrolidine-3-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)[C@@H]3CCN(C)C3)cc12
• InChI: InChI=1S/C30H41N5O7/c1-17(2)12-23(34-29(39)24-14-20-21(32-24)6-5-7-26(20)41-4)28(38)33-22(13-18-8-10-31-27(18)37)25(36)16-42-30(40)19-9-11-35(3)15-19/h5-7,14,17-19,22-23,32H,8-13,15-16H2,1-4H3,(H,31,37)(H,33,38)(H,34,39)/t18-,19+,22-,23-/m0/s1
• InChIKey: FUEHQMVXNOOWEU-YDLSIGKMSA-N
• XLogP: 1.40
• TPSA: 158.93 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	583.69
LogP ≤ 5	1.40
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] (3R)-1-methylpyrrolidine-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] (3R)-1-methylpyrrolidine-3-carboxylate (CID 156882189) is [(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.

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] (3R)-1-methylpyrrolidine-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] (3R)-1-methylpyrrolidine-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)[C@@H]3CCN(C)C3)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] (3R)-1-methylpyrrolidine-3-carboxylate?

The InChIKey is FUEHQMVXNOOWEU-YDLSIGKMSA-N. The full InChI is InChI=1S/C30H41N5O7/c1-17(2)12-23(34-29(39)24-14-20-21(32-24)6-5-7-26(20)41-4)28(38)33-22(13-18-8-10-31-27(18)37)25(36)16-42-30(40)19-9-11-35(3)15-19/h5-7,14,17-19,22-23,32H,8-13,15-16H2,1-4H3,(H,31,37)(H,33,38)(H,34,39)/t18-,19+,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] (3R)-1-methylpyrrolidine-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] (3R)-1-methylpyrrolidine-3-carboxylate has a molecular weight of 583.69 g/mol, XLogP of 1.40, 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] (3R)-1-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 156882189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).