[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propylurea

C31H46N6O8 — CID 163250586

About [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propylurea

[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propylurea (PubChem CID 163250586) has the molecular formula C31H46N6O8 and a molecular weight of 630.74 g/mol. Its IUPAC name is [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propylurea.

Molecular Properties

• Compound Name: [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propylurea
• PubChem CID: 163250586
• Molecular Formula: C31H46N6O8
• Molecular Weight: 630.74 g/mol
• Exact Mass: 630.34
• IUPAC Name: [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propylurea
• SMILES: CCC(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1.CCCNC(N)=O
• InChI: InChI=1S/C27H36N4O7.C4H10N2O/c1-4-25(36)38-17-19-9-11-20(12-10-19)29-22(33)16-28-27(37)26(18(2)3)30-21(32)8-6-5-7-15-31-23(34)13-14-24(31)35;1-2-3-6-4(5)7/h9-14,18,26H,4-8,15-17H2,1-3H3,(H,28,37)(H,29,33)(H,30,32);2-3H2,1H3,(H3,5,6,7)
• InChIKey: BNKQBNMLBWJIBK-UHFFFAOYSA-N
• XLogP: 1.89
• TPSA: 206.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	630.74
LogP ≤ 5	1.89
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-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propylurea?

The IUPAC name of [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propylurea (CID 163250586) is [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propylurea.

What is the SMILES notation for [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propylurea?

The canonical SMILES for [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propylurea is CCC(=O)OCc1ccc(NC(=O)CNC(=O)C(NC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1.CCCNC(N)=O.

What is the InChIKey of [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propylurea?

The InChIKey is BNKQBNMLBWJIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N4O7.C4H10N2O/c1-4-25(36)38-17-19-9-11-20(12-10-19)29-22(33)16-28-27(37)26(18(2)3)30-21(32)8-6-5-7-15-31-23(34)13-14-24(31)35;1-2-3-6-4(5)7/h9-14,18,26H,4-8,15-17H2,1-3H3,(H,28,37)(H,29,33)(H,30,32);2-3H2,1H3,(H3,5,6,7).

What are the key properties of [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propylurea?

[4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propylurea has a molecular weight of 630.74 g/mol, XLogP of 1.89, 17 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl propanoate;propylurea is sourced from PubChem (CID 163250586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).