6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide

C28H32N4O5 — CID 118066589

About 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide

6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide (PubChem CID 118066589) has the molecular formula C28H32N4O5 and a molecular weight of 504.59 g/mol. Its IUPAC name is 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide.

Molecular Properties

• Compound Name: 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide
• PubChem CID: 118066589
• Molecular Formula: C28H32N4O5
• Molecular Weight: 504.59 g/mol
• Exact Mass: 504.24
• IUPAC Name: 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide
• SMILES: Cc1ccc(NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCN2C(=O)C=CC2=O)cc1
• InChI: InChI=1S/C28H32N4O5/c1-20-11-13-22(14-12-20)30-25(34)19-29-28(37)23(18-21-8-4-2-5-9-21)31-24(33)10-6-3-7-17-32-26(35)15-16-27(32)36/h2,4-5,8-9,11-16,23H,3,6-7,10,17-19H2,1H3,(H,29,37)(H,30,34)(H,31,33)/t23-/m0/s1
• InChIKey: QMOLHORORXHKIK-QHCPKHFHSA-N
• XLogP: 2.26
• TPSA: 124.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.59
LogP ≤ 5	2.26
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide?

The IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide (CID 118066589) is 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide.

What is the SMILES notation for 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide?

The canonical SMILES for 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide is Cc1ccc(NC(=O)CNC(=O)[C@H](Cc2ccccc2)NC(=O)CCCCCN2C(=O)C=CC2=O)cc1.

What is the InChIKey of 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide?

The InChIKey is QMOLHORORXHKIK-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H32N4O5/c1-20-11-13-22(14-12-20)30-25(34)19-29-28(37)23(18-21-8-4-2-5-9-21)31-24(33)10-6-3-7-17-32-26(35)15-16-27(32)36/h2,4-5,8-9,11-16,23H,3,6-7,10,17-19H2,1H3,(H,29,37)(H,30,34)(H,31,33)/t23-/m0/s1.

What are the key properties of 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide?

6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide has a molecular weight of 504.59 g/mol, XLogP of 2.26, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-1-[[2-(4-methylanilino)-2-oxoethyl]amino]-1-oxo-3-phenylpropan-2-yl]hexanamide is sourced from PubChem (CID 118066589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).