5-(carbamoylamino)-2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-methylbutanoyl]amino]-N-[4-(2-methylpropyl)phenyl]pentanamide

C30H44N6O6 — CID 171745070

About 5-(carbamoylamino)-2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-methylbutanoyl]amino]-N-[4-(2-methylpropyl)phenyl]pentanamide

5-(carbamoylamino)-2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-methylbutanoyl]amino]-N-[4-(2-methylpropyl)phenyl]pentanamide (PubChem CID 171745070) has the molecular formula C30H44N6O6 and a molecular weight of 584.72 g/mol. Its IUPAC name is 5-(carbamoylamino)-2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-methylbutanoyl]amino]-N-[4-(2-methylpropyl)phenyl]pentanamide.

Molecular Properties

• Compound Name: 5-(carbamoylamino)-2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-methylbutanoyl]amino]-N-[4-(2-methylpropyl)phenyl]pentanamide
• PubChem CID: 171745070
• Molecular Formula: C30H44N6O6
• Molecular Weight: 584.72 g/mol
• Exact Mass: 584.33
• IUPAC Name: 5-(carbamoylamino)-2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-methylbutanoyl]amino]-N-[4-(2-methylpropyl)phenyl]pentanamide
• SMILES: CC(C)Cc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCCCN2C(=O)C=CC2=O)C(C)C)cc1
• InChI: InChI=1S/C30H44N6O6/c1-19(2)18-21-10-12-22(13-11-21)33-28(40)23(8-7-16-32-30(31)42)34-29(41)27(20(3)4)35-24(37)9-5-6-17-36-25(38)14-15-26(36)39/h10-15,19-20,23,27H,5-9,16-18H2,1-4H3,(H,33,40)(H,34,41)(H,35,37)(H3,31,32,42)
• InChIKey: QPEGPVGYWDXKEJ-UHFFFAOYSA-N
• XLogP: 1.99
• TPSA: 179.80 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 17
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.72
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	5
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 5-(carbamoylamino)-2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-methylbutanoyl]amino]-N-[4-(2-methylpropyl)phenyl]pentanamide?

The IUPAC name of 5-(carbamoylamino)-2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-methylbutanoyl]amino]-N-[4-(2-methylpropyl)phenyl]pentanamide (CID 171745070) is 5-(carbamoylamino)-2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-methylbutanoyl]amino]-N-[4-(2-methylpropyl)phenyl]pentanamide.

What is the SMILES notation for 5-(carbamoylamino)-2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-methylbutanoyl]amino]-N-[4-(2-methylpropyl)phenyl]pentanamide?

The canonical SMILES for 5-(carbamoylamino)-2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-methylbutanoyl]amino]-N-[4-(2-methylpropyl)phenyl]pentanamide is CC(C)Cc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCCCN2C(=O)C=CC2=O)C(C)C)cc1.

What is the InChIKey of 5-(carbamoylamino)-2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-methylbutanoyl]amino]-N-[4-(2-methylpropyl)phenyl]pentanamide?

The InChIKey is QPEGPVGYWDXKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N6O6/c1-19(2)18-21-10-12-22(13-11-21)33-28(40)23(8-7-16-32-30(31)42)34-29(41)27(20(3)4)35-24(37)9-5-6-17-36-25(38)14-15-26(36)39/h10-15,19-20,23,27H,5-9,16-18H2,1-4H3,(H,33,40)(H,34,41)(H,35,37)(H3,31,32,42).

What are the key properties of 5-(carbamoylamino)-2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-methylbutanoyl]amino]-N-[4-(2-methylpropyl)phenyl]pentanamide?

5-(carbamoylamino)-2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-methylbutanoyl]amino]-N-[4-(2-methylpropyl)phenyl]pentanamide has a molecular weight of 584.72 g/mol, XLogP of 1.99, 17 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(carbamoylamino)-2-[[2-[5-(2,5-dioxopyrrol-1-yl)pentanoylamino]-3-methylbutanoyl]amino]-N-[4-(2-methylpropyl)phenyl]pentanamide is sourced from PubChem (CID 171745070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).