2-[[4-[3-[2-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzoic acid

C62H74N12O15 — CID 166923179

About 2-[[4-[3-[2-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzoic acid

2-[[4-[3-[2-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzoic acid (PubChem CID 166923179) has the molecular formula C62H74N12O15 and a molecular weight of 1227.34 g/mol. Its IUPAC name is 2-[[4-[3-[2-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzoic acid.

Molecular Properties

• Compound Name: 2-[[4-[3-[2-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzoic acid
• PubChem CID: 166923179
• Molecular Formula: C62H74N12O15
• Molecular Weight: 1227.34 g/mol
• Exact Mass: 1226.54
• IUPAC Name: 2-[[4-[3-[2-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzoic acid
• SMILES: Cc1cccc(-c2[nH]c(CNc3ccccc3C(=O)O)nc2-c2ccc3ncc(OCCNC(=O)OCc4ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCOCCOCCOCCOCCN5C(=O)C=CC5=O)C(C)C)cc4)cc3c2)n1
• InChI: InChI=1S/C62H74N12O15/c1-39(2)55(73-52(75)21-25-84-28-30-86-32-33-87-31-29-85-27-24-74-53(76)19-20-54(74)77)59(79)70-50(12-7-22-64-61(63)82)58(78)69-44-16-13-41(14-17-44)38-89-62(83)65-23-26-88-45-35-43-34-42(15-18-47(43)66-36-45)56-57(49-11-6-8-40(3)68-49)72-51(71-56)37-67-48-10-5-4-9-46(48)60(80)81/h4-6,8-11,13-20,34-36,39,50,55,67H,7,12,21-33,37-38H2,1-3H3,(H,65,83)(H,69,78)(H,70,79)(H,71,72)(H,73,75)(H,80,81)(H3,63,64,82)
• InChIKey: VQWZQBQZAIXPNC-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 368.07 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 37
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1227.34
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

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 2-[[4-[3-[2-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzoic acid?

The IUPAC name of 2-[[4-[3-[2-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzoic acid (CID 166923179) is 2-[[4-[3-[2-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzoic acid.

What is the SMILES notation for 2-[[4-[3-[2-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzoic acid?

The canonical SMILES for 2-[[4-[3-[2-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzoic acid is Cc1cccc(-c2[nH]c(CNc3ccccc3C(=O)O)nc2-c2ccc3ncc(OCCNC(=O)OCc4ccc(NC(=O)C(CCCNC(N)=O)NC(=O)C(NC(=O)CCOCCOCCOCCOCCN5C(=O)C=CC5=O)C(C)C)cc4)cc3c2)n1.

What is the InChIKey of 2-[[4-[3-[2-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzoic acid?

The InChIKey is VQWZQBQZAIXPNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H74N12O15/c1-39(2)55(73-52(75)21-25-84-28-30-86-32-33-87-31-29-85-27-24-74-53(76)19-20-54(74)77)59(79)70-50(12-7-22-64-61(63)82)58(78)69-44-16-13-41(14-17-44)38-89-62(83)65-23-26-88-45-35-43-34-42(15-18-47(43)66-36-45)56-57(49-11-6-8-40(3)68-49)72-51(71-56)37-67-48-10-5-4-9-46(48)60(80)81/h4-6,8-11,13-20,34-36,39,50,55,67H,7,12,21-33,37-38H2,1-3H3,(H,65,83)(H,69,78)(H,70,79)(H,71,72)(H,73,75)(H,80,81)(H3,63,64,82).

What are the key properties of 2-[[4-[3-[2-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzoic acid?

2-[[4-[3-[2-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzoic acid has a molecular weight of 1227.34 g/mol, XLogP of 5.00, 37 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[4-[3-[2-[[4-[[5-(carbamoylamino)-2-[[2-[3-[2-[2-[2-[2-(2,5-dioxopyrrol-1-yl)ethoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-3-methylbutanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonylamino]ethoxy]quinolin-6-yl]-5-(6-methyl-2-pyridinyl)-1H-imidazol-2-yl]methylamino]benzoic acid is sourced from PubChem (CID 166923179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).