[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] N-[2-(dimethylamino)ethyl]carbamate

C29H42N6O7 — CID 156882304

About [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] N-[2-(dimethylamino)ethyl]carbamate

[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] N-[2-(dimethylamino)ethyl]carbamate (PubChem CID 156882304) has the molecular formula C29H42N6O7 and a molecular weight of 586.69 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] N-[2-(dimethylamino)ethyl]carbamate.

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] N-[2-(dimethylamino)ethyl]carbamate
• PubChem CID: 156882304
• Molecular Formula: C29H42N6O7
• Molecular Weight: 586.69 g/mol
• Exact Mass: 586.31
• 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] N-[2-(dimethylamino)ethyl]carbamate
• 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)NCCN(C)C)cc12
• InChI: InChI=1S/C29H42N6O7/c1-17(2)13-22(34-28(39)23-15-19-20(32-23)7-6-8-25(19)41-5)27(38)33-21(14-18-9-10-30-26(18)37)24(36)16-42-29(40)31-11-12-35(3)4/h6-8,15,17-18,21-22,32H,9-14,16H2,1-5H3,(H,30,37)(H,31,40)(H,33,38)(H,34,39)/t18-,21-,22-/m0/s1
• InChIKey: VSAAIGCYHSGIOP-NYVOZVTQSA-N
• XLogP: 1.19
• TPSA: 170.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	586.69
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	5
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] N-[2-(dimethylamino)ethyl]carbamate?

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] N-[2-(dimethylamino)ethyl]carbamate (CID 156882304) is [(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] N-[2-(dimethylamino)ethyl]carbamate.

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] N-[2-(dimethylamino)ethyl]carbamate?

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] N-[2-(dimethylamino)ethyl]carbamate 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)NCCN(C)C)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] N-[2-(dimethylamino)ethyl]carbamate?

The InChIKey is VSAAIGCYHSGIOP-NYVOZVTQSA-N. The full InChI is InChI=1S/C29H42N6O7/c1-17(2)13-22(34-28(39)23-15-19-20(32-23)7-6-8-25(19)41-5)27(38)33-21(14-18-9-10-30-26(18)37)24(36)16-42-29(40)31-11-12-35(3)4/h6-8,15,17-18,21-22,32H,9-14,16H2,1-5H3,(H,30,37)(H,31,40)(H,33,38)(H,34,39)/t18-,21-,22-/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] N-[2-(dimethylamino)ethyl]carbamate?

[(3S)-3-[[(2S)-2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] N-[2-(dimethylamino)ethyl]carbamate has a molecular weight of 586.69 g/mol, XLogP of 1.19, 15 rotatable bonds, 5 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] N-[2-(dimethylamino)ethyl]carbamate is sourced from PubChem (CID 156882304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).