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

C25H32N4O8 — CID 175250674

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

[3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] hydrogen carbonate (PubChem CID 175250674) has the molecular formula C25H32N4O8 and a molecular weight of 516.55 g/mol. Its IUPAC name is [3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] hydrogen carbonate.

Molecular Properties

• Compound Name: [3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] hydrogen carbonate
• PubChem CID: 175250674
• Molecular Formula: C25H32N4O8
• Molecular Weight: 516.55 g/mol
• Exact Mass: 516.22
• IUPAC Name: [3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] hydrogen carbonate
• SMILES: COc1cccc2[nH]c(C(=O)NC(CC(C)C)C(=O)NC(C[C@@H]3CCNC3=O)C(=O)COC(=O)O)cc12
• InChI: InChI=1S/C25H32N4O8/c1-13(2)9-18(29-24(33)19-11-15-16(27-19)5-4-6-21(15)36-3)23(32)28-17(20(30)12-37-25(34)35)10-14-7-8-26-22(14)31/h4-6,11,13-14,17-18,27H,7-10,12H2,1-3H3,(H,26,31)(H,28,32)(H,29,33)(H,34,35)/t14-,17?,18?/m0/s1
• InChIKey: FPLULSXEGXQGAW-NNGSBXSVSA-N
• XLogP: 1.60
• TPSA: 175.92 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.55
LogP ≤ 5	1.60
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] hydrogen carbonate?

The IUPAC name of [3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] hydrogen carbonate (CID 175250674) is [3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] hydrogen carbonate.

What is the SMILES notation for [3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] hydrogen carbonate?

The canonical SMILES for [3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] hydrogen carbonate is COc1cccc2[nH]c(C(=O)NC(CC(C)C)C(=O)NC(C[C@@H]3CCNC3=O)C(=O)COC(=O)O)cc12.

What is the InChIKey of [3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] hydrogen carbonate?

The InChIKey is FPLULSXEGXQGAW-NNGSBXSVSA-N. The full InChI is InChI=1S/C25H32N4O8/c1-13(2)9-18(29-24(33)19-11-15-16(27-19)5-4-6-21(15)36-3)23(32)28-17(20(30)12-37-25(34)35)10-14-7-8-26-22(14)31/h4-6,11,13-14,17-18,27H,7-10,12H2,1-3H3,(H,26,31)(H,28,32)(H,29,33)(H,34,35)/t14-,17?,18?/m0/s1.

What are the key properties of [3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] hydrogen carbonate?

[3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] hydrogen carbonate has a molecular weight of 516.55 g/mol, XLogP of 1.60, 12 rotatable bonds, 5 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]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] hydrogen carbonate is sourced from PubChem (CID 175250674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).