3-[[5-[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]quinoxalin-6-yl]-4-(3-chloro-4-fluorophenyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoic acid

C61H69ClF2N12O15 — CID 166923683

About 3-[[5-[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]quinoxalin-6-yl]-4-(3-chloro-4-fluorophenyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoic acid

3-[[5-[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]quinoxalin-6-yl]-4-(3-chloro-4-fluorophenyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoic acid (PubChem CID 166923683) has the molecular formula C61H69ClF2N12O15 and a molecular weight of 1283.74 g/mol. Its IUPAC name is 3-[[5-[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]quinoxalin-6-yl]-4-(3-chloro-4-fluorophenyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoic acid.

Molecular Properties

• Compound Name: 3-[[5-[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]quinoxalin-6-yl]-4-(3-chloro-4-fluorophenyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoic acid
• PubChem CID: 166923683
• Molecular Formula: C61H69ClF2N12O15
• Molecular Weight: 1283.74 g/mol
• Exact Mass: 1282.47
• IUPAC Name: 3-[[5-[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]quinoxalin-6-yl]-4-(3-chloro-4-fluorophenyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoic acid
• SMILES: CC(C)C(NC(=O)CCOCCOCCOCCOCCN1C(=O)C=CC1=O)C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCOc2cnc3ccc(-c4[nH]c(CNc5cccc(C(=O)O)c5F)nc4-c4ccc(F)c(Cl)c4)cc3n2)cc1
• InChI: InChI=1S/C61H69ClF2N12O15/c1-36(2)54(75-49(77)18-22-86-25-27-88-29-30-89-28-26-87-24-21-76-51(78)16-17-52(76)79)58(81)72-46(7-4-19-66-60(65)84)57(80)70-40-12-8-37(9-13-40)35-91-61(85)67-20-23-90-50-34-69-44-15-11-39(32-47(44)71-50)56-55(38-10-14-43(63)42(62)31-38)73-48(74-56)33-68-45-6-3-5-41(53(45)64)59(82)83/h3,5-6,8-17,31-32,34,36,46,54,68H,4,7,18-30,33,35H2,1-2H3,(H,67,85)(H,70,80)(H,72,81)(H,73,74)(H,75,77)(H,82,83)(H3,65,66,84)
• InChIKey: BIFKYMOREJOUTI-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 368.07 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 37
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1283.74
LogP ≤ 5	5.63
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 3-[[5-[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]quinoxalin-6-yl]-4-(3-chloro-4-fluorophenyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoic acid?

The IUPAC name of 3-[[5-[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]quinoxalin-6-yl]-4-(3-chloro-4-fluorophenyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoic acid (CID 166923683) is 3-[[5-[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]quinoxalin-6-yl]-4-(3-chloro-4-fluorophenyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoic acid.

What is the SMILES notation for 3-[[5-[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]quinoxalin-6-yl]-4-(3-chloro-4-fluorophenyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoic acid?

The canonical SMILES for 3-[[5-[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]quinoxalin-6-yl]-4-(3-chloro-4-fluorophenyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoic acid is CC(C)C(NC(=O)CCOCCOCCOCCOCCN1C(=O)C=CC1=O)C(=O)NC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)NCCOc2cnc3ccc(-c4[nH]c(CNc5cccc(C(=O)O)c5F)nc4-c4ccc(F)c(Cl)c4)cc3n2)cc1.

What is the InChIKey of 3-[[5-[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]quinoxalin-6-yl]-4-(3-chloro-4-fluorophenyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoic acid?

The InChIKey is BIFKYMOREJOUTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H69ClF2N12O15/c1-36(2)54(75-49(77)18-22-86-25-27-88-29-30-89-28-26-87-24-21-76-51(78)16-17-52(76)79)58(81)72-46(7-4-19-66-60(65)84)57(80)70-40-12-8-37(9-13-40)35-91-61(85)67-20-23-90-50-34-69-44-15-11-39(32-47(44)71-50)56-55(38-10-14-43(63)42(62)31-38)73-48(74-56)33-68-45-6-3-5-41(53(45)64)59(82)83/h3,5-6,8-17,31-32,34,36,46,54,68H,4,7,18-30,33,35H2,1-2H3,(H,67,85)(H,70,80)(H,72,81)(H,73,74)(H,75,77)(H,82,83)(H3,65,66,84).

What are the key properties of 3-[[5-[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]quinoxalin-6-yl]-4-(3-chloro-4-fluorophenyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoic acid?

3-[[5-[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]quinoxalin-6-yl]-4-(3-chloro-4-fluorophenyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoic acid has a molecular weight of 1283.74 g/mol, XLogP of 5.63, 37 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[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]quinoxalin-6-yl]-4-(3-chloro-4-fluorophenyl)-1H-imidazol-2-yl]methylamino]-2-fluorobenzoic acid is sourced from PubChem (CID 166923683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).