[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl butanoate

C29H40N6O8 — CID 154940487

About [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl butanoate

[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl butanoate (PubChem CID 154940487) has the molecular formula C29H40N6O8 and a molecular weight of 600.67 g/mol. Its IUPAC name is [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl butanoate.

Molecular Properties

• Compound Name: [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl butanoate
• PubChem CID: 154940487
• Molecular Formula: C29H40N6O8
• Molecular Weight: 600.67 g/mol
• Exact Mass: 600.29
• IUPAC Name: [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl butanoate
• SMILES: CCCC(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)CNC(=O)CCCCCN2C(=O)C=CC2=O)cc1
• InChI: InChI=1S/C29H40N6O8/c1-2-7-27(40)43-19-20-10-12-21(13-11-20)33-28(41)22(8-6-16-31-29(30)42)34-24(37)18-32-23(36)9-4-3-5-17-35-25(38)14-15-26(35)39/h10-15,22H,2-9,16-19H2,1H3,(H,32,36)(H,33,41)(H,34,37)(H3,30,31,42)
• InChIKey: RHVDKKMIPRRVEI-UHFFFAOYSA-N
• XLogP: 1.00
• TPSA: 206.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	600.67
LogP ≤ 5	1.00
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-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl butanoate?

The IUPAC name of [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl butanoate (CID 154940487) is [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl butanoate.

What is the SMILES notation for [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl butanoate?

The canonical SMILES for [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl butanoate is CCCC(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)CNC(=O)CCCCCN2C(=O)C=CC2=O)cc1.

What is the InChIKey of [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl butanoate?

The InChIKey is RHVDKKMIPRRVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N6O8/c1-2-7-27(40)43-19-20-10-12-21(13-11-20)33-28(41)22(8-6-16-31-29(30)42)34-24(37)18-32-23(36)9-4-3-5-17-35-25(38)14-15-26(35)39/h10-15,22H,2-9,16-19H2,1H3,(H,32,36)(H,33,41)(H,34,37)(H3,30,31,42).

What are the key properties of [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl butanoate?

[4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl butanoate has a molecular weight of 600.67 g/mol, XLogP of 1.00, 19 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-(carbamoylamino)-2-[[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]acetyl]amino]pentanoyl]amino]phenyl]methyl butanoate is sourced from PubChem (CID 154940487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).