[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl propanoate

C40H61N9O15S — CID 167089797

About [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl propanoate

[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl propanoate (PubChem CID 167089797) has the molecular formula C40H61N9O15S and a molecular weight of 940.04 g/mol. Its IUPAC name is [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl propanoate.

Molecular Properties

• Compound Name: [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl propanoate
• PubChem CID: 167089797
• Molecular Formula: C40H61N9O15S
• Molecular Weight: 940.04 g/mol
• Exact Mass: 939.40
• IUPAC Name: [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl propanoate
• SMILES: CCC(=O)OCc1ccc(NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](NC(=O)OCCOCCNS(=O)(=O)NC(=O)OCCCNC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1
• InChI: InChI=1S/C40H61N9O15S/c1-4-34(53)64-26-28-12-14-29(15-13-28)45-36(54)30(10-8-18-43-38(41)56)46-37(55)35(27(2)3)47-39(57)63-25-24-61-23-20-44-65(59,60)48-40(58)62-22-9-19-42-31(50)11-6-5-7-21-49-32(51)16-17-33(49)52/h12-17,27,30,35,44H,4-11,18-26H2,1-3H3,(H,42,50)(H,45,54)(H,46,55)(H,47,57)(H,48,58)(H3,41,43,56)/t30-,35-/m1/s1
• InChIKey: UKFNLKHQDWKKAM-QTQRRKOQSA-N
• XLogP: 0.33
• TPSA: 338.16 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 15
• Rotatable Bonds: 31
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	940.04
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl propanoate?

The IUPAC name of [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl propanoate (CID 167089797) is [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl propanoate.

What is the SMILES notation for [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl propanoate?

The canonical SMILES for [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl propanoate is CCC(=O)OCc1ccc(NC(=O)[C@@H](CCCNC(N)=O)NC(=O)[C@H](NC(=O)OCCOCCNS(=O)(=O)NC(=O)OCCCNC(=O)CCCCCN2C(=O)C=CC2=O)C(C)C)cc1.

What is the InChIKey of [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl propanoate?

The InChIKey is UKFNLKHQDWKKAM-QTQRRKOQSA-N. The full InChI is InChI=1S/C40H61N9O15S/c1-4-34(53)64-26-28-12-14-29(15-13-28)45-36(54)30(10-8-18-43-38(41)56)46-37(55)35(27(2)3)47-39(57)63-25-24-61-23-20-44-65(59,60)48-40(58)62-22-9-19-42-31(50)11-6-5-7-21-49-32(51)16-17-33(49)52/h12-17,27,30,35,44H,4-11,18-26H2,1-3H3,(H,42,50)(H,45,54)(H,46,55)(H,47,57)(H,48,58)(H3,41,43,56)/t30-,35-/m1/s1.

What are the key properties of [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl propanoate?

[4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl propanoate has a molecular weight of 940.04 g/mol, XLogP of 0.33, 31 rotatable bonds, 8 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2R)-5-(carbamoylamino)-2-[[(2R)-2-[2-[2-[3-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]propoxycarbonylsulfamoylamino]ethoxy]ethoxycarbonylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methyl propanoate is sourced from PubChem (CID 167089797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).