(2S)-N-[(3S)-6-(carbamoylamino)-1-(4-methylphenyl)-2-oxohexan-3-yl]-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanamide

C30H43N5O6 — CID 58069441

About (2S)-N-[(3S)-6-(carbamoylamino)-1-(4-methylphenyl)-2-oxohexan-3-yl]-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanamide

(2S)-N-[(3S)-6-(carbamoylamino)-1-(4-methylphenyl)-2-oxohexan-3-yl]-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanamide (PubChem CID 58069441) has the molecular formula C30H43N5O6 and a molecular weight of 569.70 g/mol. Its IUPAC name is (2S)-N-[(3S)-6-(carbamoylamino)-1-(4-methylphenyl)-2-oxohexan-3-yl]-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanamide.

Molecular Properties

• Compound Name: (2S)-N-[(3S)-6-(carbamoylamino)-1-(4-methylphenyl)-2-oxohexan-3-yl]-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanamide
• PubChem CID: 58069441
• Molecular Formula: C30H43N5O6
• Molecular Weight: 569.70 g/mol
• Exact Mass: 569.32
• IUPAC Name: (2S)-N-[(3S)-6-(carbamoylamino)-1-(4-methylphenyl)-2-oxohexan-3-yl]-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanamide
• SMILES: Cc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CCCNC(=O)CCCN2C(=O)C=CC2=O)C(C)C)cc1
• InChI: InChI=1S/C30H43N5O6/c1-20(2)23(7-4-16-32-26(37)9-6-18-35-27(38)14-15-28(35)39)29(40)34-24(8-5-17-33-30(31)41)25(36)19-22-12-10-21(3)11-13-22/h10-15,20,23-24H,4-9,16-19H2,1-3H3,(H,32,37)(H,34,40)(H3,31,33,41)/t23-,24-/m0/s1
• InChIKey: LKCSHBZHIZPQGV-ZEQRLZLVSA-N
• XLogP: 1.91
• TPSA: 167.77 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.70
LogP ≤ 5	1.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

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 (2S)-N-[(3S)-6-(carbamoylamino)-1-(4-methylphenyl)-2-oxohexan-3-yl]-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanamide?

The IUPAC name of (2S)-N-[(3S)-6-(carbamoylamino)-1-(4-methylphenyl)-2-oxohexan-3-yl]-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanamide (CID 58069441) is (2S)-N-[(3S)-6-(carbamoylamino)-1-(4-methylphenyl)-2-oxohexan-3-yl]-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanamide.

What is the SMILES notation for (2S)-N-[(3S)-6-(carbamoylamino)-1-(4-methylphenyl)-2-oxohexan-3-yl]-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanamide?

The canonical SMILES for (2S)-N-[(3S)-6-(carbamoylamino)-1-(4-methylphenyl)-2-oxohexan-3-yl]-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanamide is Cc1ccc(CC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CCCNC(=O)CCCN2C(=O)C=CC2=O)C(C)C)cc1.

What is the InChIKey of (2S)-N-[(3S)-6-(carbamoylamino)-1-(4-methylphenyl)-2-oxohexan-3-yl]-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanamide?

The InChIKey is LKCSHBZHIZPQGV-ZEQRLZLVSA-N. The full InChI is InChI=1S/C30H43N5O6/c1-20(2)23(7-4-16-32-26(37)9-6-18-35-27(38)14-15-28(35)39)29(40)34-24(8-5-17-33-30(31)41)25(36)19-22-12-10-21(3)11-13-22/h10-15,20,23-24H,4-9,16-19H2,1-3H3,(H,32,37)(H,34,40)(H3,31,33,41)/t23-,24-/m0/s1.

What are the key properties of (2S)-N-[(3S)-6-(carbamoylamino)-1-(4-methylphenyl)-2-oxohexan-3-yl]-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanamide?

(2S)-N-[(3S)-6-(carbamoylamino)-1-(4-methylphenyl)-2-oxohexan-3-yl]-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanamide has a molecular weight of 569.70 g/mol, XLogP of 1.91, 18 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(3S)-6-(carbamoylamino)-1-(4-methylphenyl)-2-oxohexan-3-yl]-5-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]-2-propan-2-ylpentanamide is sourced from PubChem (CID 58069441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).