[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-carbamoyl-2-methylpyrrolidine-1-carboxylate

C35H50N8O9 — CID 123590498

About [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-carbamoyl-2-methylpyrrolidine-1-carboxylate

[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-carbamoyl-2-methylpyrrolidine-1-carboxylate (PubChem CID 123590498) has the molecular formula C35H50N8O9 and a molecular weight of 726.83 g/mol. Its IUPAC name is [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-carbamoyl-2-methylpyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-carbamoyl-2-methylpyrrolidine-1-carboxylate
• PubChem CID: 123590498
• Molecular Formula: C35H50N8O9
• Molecular Weight: 726.83 g/mol
• Exact Mass: 726.37
• IUPAC Name: [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-carbamoyl-2-methylpyrrolidine-1-carboxylate
• SMILES: CC(C)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N2CCCC2(C)C(N)=O)cc1
• InChI: InChI=1S/C35H50N8O9/c1-22(2)29(41-26(44)10-5-4-6-19-42-27(45)15-16-28(42)46)31(48)40-25(9-7-18-38-33(37)50)30(47)39-24-13-11-23(12-14-24)21-52-34(51)43-20-8-17-35(43,3)32(36)49/h11-16,22,25,29H,4-10,17-21H2,1-3H3,(H2,36,49)(H,39,47)(H,40,48)(H,41,44)(H3,37,38,50)
• InChIKey: STGCHQMZWQUTJE-UHFFFAOYSA-N
• XLogP: 1.16
• TPSA: 252.43 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	726.83
LogP ≤ 5	1.16
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

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 [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-carbamoyl-2-methylpyrrolidine-1-carboxylate?

The IUPAC name of [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-carbamoyl-2-methylpyrrolidine-1-carboxylate (CID 123590498) is [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-carbamoyl-2-methylpyrrolidine-1-carboxylate.

What is the SMILES notation for [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-carbamoyl-2-methylpyrrolidine-1-carboxylate?

The canonical SMILES for [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-carbamoyl-2-methylpyrrolidine-1-carboxylate is CC(C)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N2CCCC2(C)C(N)=O)cc1.

What is the InChIKey of [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-carbamoyl-2-methylpyrrolidine-1-carboxylate?

The InChIKey is STGCHQMZWQUTJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H50N8O9/c1-22(2)29(41-26(44)10-5-4-6-19-42-27(45)15-16-28(42)46)31(48)40-25(9-7-18-38-33(37)50)30(47)39-24-13-11-23(12-14-24)21-52-34(51)43-20-8-17-35(43,3)32(36)49/h11-16,22,25,29H,4-10,17-21H2,1-3H3,(H2,36,49)(H,39,47)(H,40,48)(H,41,44)(H3,37,38,50).

What are the key properties of [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-carbamoyl-2-methylpyrrolidine-1-carboxylate?

[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-carbamoyl-2-methylpyrrolidine-1-carboxylate has a molecular weight of 726.83 g/mol, XLogP of 1.16, 19 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-carbamoyl-2-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 123590498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).