[3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2,6-dimethylbenzoate;propane

C32H40N4O7 — CID 143139081

About [3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2,6-dimethylbenzoate;propane

[3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2,6-dimethylbenzoate;propane (PubChem CID 143139081) has the molecular formula C32H40N4O7 and a molecular weight of 592.69 g/mol. Its IUPAC name is [3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2,6-dimethylbenzoate;propane.

Molecular Properties

• Compound Name: [3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2,6-dimethylbenzoate;propane
• PubChem CID: 143139081
• Molecular Formula: C32H40N4O7
• Molecular Weight: 592.69 g/mol
• Exact Mass: 592.29
• IUPAC Name: [3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2,6-dimethylbenzoate;propane
• SMILES: CCC.COc1cccc2[nH]c(C(=O)NCC(=O)NC(C[C@@H]3CCNC3=O)C(=O)COC(=O)c3c(C)cccc3C)cc12
• InChI: InChI=1S/C29H32N4O7.C3H8/c1-16-6-4-7-17(2)26(16)29(38)40-15-23(34)21(12-18-10-11-30-27(18)36)33-25(35)14-31-28(37)22-13-19-20(32-22)8-5-9-24(19)39-3;1-3-2/h4-9,13,18,21,32H,10-12,14-15H2,1-3H3,(H,30,36)(H,31,37)(H,33,35);3H2,1-2H3/t18-,21?;/m0./s1
• InChIKey: HVNVWLCJELDRQG-YKIRIDQTSA-N
• XLogP: 3.38
• TPSA: 155.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	592.69
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2,6-dimethylbenzoate;propane?

The IUPAC name of [3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2,6-dimethylbenzoate;propane (CID 143139081) is [3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2,6-dimethylbenzoate;propane.

What is the SMILES notation for [3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2,6-dimethylbenzoate;propane?

The canonical SMILES for [3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2,6-dimethylbenzoate;propane is CCC.COc1cccc2[nH]c(C(=O)NCC(=O)NC(C[C@@H]3CCNC3=O)C(=O)COC(=O)c3c(C)cccc3C)cc12.

What is the InChIKey of [3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2,6-dimethylbenzoate;propane?

The InChIKey is HVNVWLCJELDRQG-YKIRIDQTSA-N. The full InChI is InChI=1S/C29H32N4O7.C3H8/c1-16-6-4-7-17(2)26(16)29(38)40-15-23(34)21(12-18-10-11-30-27(18)36)33-25(35)14-31-28(37)22-13-19-20(32-22)8-5-9-24(19)39-3;1-3-2/h4-9,13,18,21,32H,10-12,14-15H2,1-3H3,(H,30,36)(H,31,37)(H,33,35);3H2,1-2H3/t18-,21?;/m0./s1.

What are the key properties of [3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2,6-dimethylbenzoate;propane?

[3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2,6-dimethylbenzoate;propane has a molecular weight of 592.69 g/mol, XLogP of 3.38, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] 2,6-dimethylbenzoate;propane is sourced from PubChem (CID 143139081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).