[4-[[2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate

C31H44N6O8 — CID 158907315

About [4-[[2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate

[4-[[2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate (PubChem CID 158907315) has the molecular formula C31H44N6O8 and a molecular weight of 628.73 g/mol. Its IUPAC name is [4-[[2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[[2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate
• PubChem CID: 158907315
• Molecular Formula: C31H44N6O8
• Molecular Weight: 628.73 g/mol
• Exact Mass: 628.32
• IUPAC Name: [4-[[2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate
• SMILES: CNC(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)CC(=O)C(NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1
• InChI: InChI=1S/C31H44N6O8/c1-20(2)28(36-25(39)9-5-4-6-17-37-26(40)14-15-27(37)41)24(38)18-22(8-7-16-34-30(32)43)29(42)35-23-12-10-21(11-13-23)19-45-31(44)33-3/h10-15,20,22,28H,4-9,16-19H2,1-3H3,(H,33,44)(H,35,42)(H,36,39)(H3,32,34,43)
• InChIKey: KRMWWQCLFFVHCL-UHFFFAOYSA-N
• XLogP: 2.13
• TPSA: 206.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	628.73
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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-[[2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate?

The IUPAC name of [4-[[2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate (CID 158907315) is [4-[[2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate.

What is the SMILES notation for [4-[[2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate?

The canonical SMILES for [4-[[2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate is CNC(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)CC(=O)C(NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1.

What is the InChIKey of [4-[[2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate?

The InChIKey is KRMWWQCLFFVHCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N6O8/c1-20(2)28(36-25(39)9-5-4-6-17-37-26(40)14-15-27(37)41)24(38)18-22(8-7-16-34-30(32)43)29(42)35-23-12-10-21(11-13-23)19-45-31(44)33-3/h10-15,20,22,28H,4-9,16-19H2,1-3H3,(H,33,44)(H,35,42)(H,36,39)(H3,32,34,43).

What are the key properties of [4-[[2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate?

[4-[[2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate has a molecular weight of 628.73 g/mol, XLogP of 2.13, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[3-(carbamoylamino)propyl]-5-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl N-methylcarbamate is sourced from PubChem (CID 158907315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).