7-[4-[[4-[[5-(carbamoylamino)-2-[4-[1-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C46H58FN11O10 — CID 123675063

About 7-[4-[[4-[[5-(carbamoylamino)-2-[4-[1-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[4-[[4-[[5-(carbamoylamino)-2-[4-[1-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 123675063) has the molecular formula C46H58FN11O10 and a molecular weight of 944.03 g/mol. Its IUPAC name is 7-[4-[[4-[[5-(carbamoylamino)-2-[4-[1-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[[4-[[5-(carbamoylamino)-2-[4-[1-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 123675063
• Molecular Formula: C46H58FN11O10
• Molecular Weight: 944.03 g/mol
• Exact Mass: 943.44
• IUPAC Name: 7-[4-[[4-[[5-(carbamoylamino)-2-[4-[1-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OCc4ccc(NC(=O)C(CCCNC(N)=O)n5cc(C(NC(=O)CCCCCN6C(=O)C=CC6O)C(C)C)nn5)cc4)CC3)cc21
• InChI: InChI=1S/C46H58FN11O10/c1-4-54-25-32(44(64)65)42(62)31-23-33(47)37(24-36(31)54)55-19-21-56(22-20-55)46(67)68-27-29-11-13-30(14-12-29)50-43(63)35(9-8-17-49-45(48)66)58-26-34(52-53-58)41(28(2)3)51-38(59)10-6-5-7-18-57-39(60)15-16-40(57)61/h11-16,23-26,28,35,39,41,60H,4-10,17-22,27H2,1-3H3,(H,50,63)(H,51,59)(H,64,65)(H3,48,49,66)
• InChIKey: UUMMCKZLGLQWGF-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 276.65 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 21
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	944.03
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[4-[[5-(carbamoylamino)-2-[4-[1-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-[[4-[[5-(carbamoylamino)-2-[4-[1-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 123675063) is 7-[4-[[4-[[5-(carbamoylamino)-2-[4-[1-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[4-[[4-[[5-(carbamoylamino)-2-[4-[1-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-[[4-[[5-(carbamoylamino)-2-[4-[1-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OCc4ccc(NC(=O)C(CCCNC(N)=O)n5cc(C(NC(=O)CCCCCN6C(=O)C=CC6O)C(C)C)nn5)cc4)CC3)cc21.

What is the InChIKey of 7-[4-[[4-[[5-(carbamoylamino)-2-[4-[1-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is UUMMCKZLGLQWGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H58FN11O10/c1-4-54-25-32(44(64)65)42(62)31-23-33(47)37(24-36(31)54)55-19-21-56(22-20-55)46(67)68-27-29-11-13-30(14-12-29)50-43(63)35(9-8-17-49-45(48)66)58-26-34(52-53-58)41(28(2)3)51-38(59)10-6-5-7-18-57-39(60)15-16-40(57)61/h11-16,23-26,28,35,39,41,60H,4-10,17-22,27H2,1-3H3,(H,50,63)(H,51,59)(H,64,65)(H3,48,49,66).

What are the key properties of 7-[4-[[4-[[5-(carbamoylamino)-2-[4-[1-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

7-[4-[[4-[[5-(carbamoylamino)-2-[4-[1-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 944.03 g/mol, XLogP of 3.63, 21 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[4-[[5-(carbamoylamino)-2-[4-[1-[6-(2-hydroxy-5-oxo-2H-pyrrol-1-yl)hexanoylamino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 123675063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).