[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate

C40H61N7O13 — CID 146327661

About [4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate

[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate (PubChem CID 146327661) has the molecular formula C40H61N7O13 and a molecular weight of 847.96 g/mol. Its IUPAC name is [4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate.

Molecular Properties

• Compound Name: [4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
• PubChem CID: 146327661
• Molecular Formula: C40H61N7O13
• Molecular Weight: 847.96 g/mol
• Exact Mass: 847.43
• IUPAC Name: [4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate
• SMILES: CC(C)C(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCOCCOCCOCCOCCNC(=O)CCN2C(=O)C=CC2=O)C(C)C)cc1
• InChI: InChI=1S/C40H61N7O13/c1-27(2)36(38(53)45-31(6-5-15-43-40(41)55)37(52)44-30-9-7-29(8-10-30)26-60-39(54)28(3)4)46-33(49)14-18-56-20-22-58-24-25-59-23-21-57-19-16-42-32(48)13-17-47-34(50)11-12-35(47)51/h7-12,27-28,31,36H,5-6,13-26H2,1-4H3,(H,42,48)(H,44,52)(H,45,53)(H,46,49)(H3,41,43,55)
• InChIKey: KIYIUMSOWLDCSG-UHFFFAOYSA-N
• XLogP: 0.29
• TPSA: 272.12 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 31
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	847.96
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate?

The IUPAC name of [4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate (CID 146327661) is [4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate.

What is the SMILES notation for [4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate?

The canonical SMILES for [4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate is CC(C)C(=O)OCc1ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCOCCOCCOCCOCCNC(=O)CCN2C(=O)C=CC2=O)C(C)C)cc1.

What is the InChIKey of [4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate?

The InChIKey is KIYIUMSOWLDCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H61N7O13/c1-27(2)36(38(53)45-31(6-5-15-43-40(41)55)37(52)44-30-9-7-29(8-10-30)26-60-39(54)28(3)4)46-33(49)14-18-56-20-22-58-24-25-59-23-21-57-19-16-42-32(48)13-17-47-34(50)11-12-35(47)51/h7-12,27-28,31,36H,5-6,13-26H2,1-4H3,(H,42,48)(H,44,52)(H,45,53)(H,46,49)(H3,41,43,55).

What are the key properties of [4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate?

[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate has a molecular weight of 847.96 g/mol, XLogP of 0.29, 31 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-[3-(2,5-dioxopyrrol-1-yl)propanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl 2-methylpropanoate is sourced from PubChem (CID 146327661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).