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

C26H37N4O9P — CID 175250720

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

[3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] dimethyl phosphate (PubChem CID 175250720) has the molecular formula C26H37N4O9P and a molecular weight of 580.58 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] dimethyl phosphate.

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] dimethyl phosphate
• PubChem CID: 175250720
• Molecular Formula: C26H37N4O9P
• Molecular Weight: 580.58 g/mol
• Exact Mass: 580.23
• IUPAC Name: [3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] dimethyl phosphate
• SMILES: COc1cccc2[nH]c(C(=O)NC(CC(C)C)C(=O)NC(C[C@@H]3CCNC3=O)C(=O)COP(=O)(OC)OC)cc12
• InChI: InChI=1S/C26H37N4O9P/c1-15(2)11-20(30-26(34)21-13-17-18(28-21)7-6-8-23(17)36-3)25(33)29-19(12-16-9-10-27-24(16)32)22(31)14-39-40(35,37-4)38-5/h6-8,13,15-16,19-20,28H,9-12,14H2,1-5H3,(H,27,32)(H,29,33)(H,30,34)/t16-,19?,20?/m0/s1
• InChIKey: PDDHQEKHZVAOHX-DZIBYMRMSA-N
• XLogP: 2.32
• TPSA: 174.15 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 15
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	580.58
LogP ≤ 5	2.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

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] dimethyl phosphate?

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] dimethyl phosphate (CID 175250720) is [3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] dimethyl phosphate.

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] dimethyl phosphate?

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] dimethyl phosphate is COc1cccc2[nH]c(C(=O)NC(CC(C)C)C(=O)NC(C[C@@H]3CCNC3=O)C(=O)COP(=O)(OC)OC)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] dimethyl phosphate?

The InChIKey is PDDHQEKHZVAOHX-DZIBYMRMSA-N. The full InChI is InChI=1S/C26H37N4O9P/c1-15(2)11-20(30-26(34)21-13-17-18(28-21)7-6-8-23(17)36-3)25(33)29-19(12-16-9-10-27-24(16)32)22(31)14-39-40(35,37-4)38-5/h6-8,13,15-16,19-20,28H,9-12,14H2,1-5H3,(H,27,32)(H,29,33)(H,30,34)/t16-,19?,20?/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] dimethyl phosphate?

[3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopyrrolidin-3-yl]butyl] dimethyl phosphate has a molecular weight of 580.58 g/mol, XLogP of 2.32, 15 rotatable bonds, 4 hydrogen bond donors, and 9 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] dimethyl phosphate is sourced from PubChem (CID 175250720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).