7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-oxo-2-[1-[(3R)-5-oxo-5-prop-2-enoxy-3-thiophen-3-ylpentanoyl]cyclobutyl]ethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C48H55FN6O11S — CID 152827790

About 7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-oxo-2-[1-[(3R)-5-oxo-5-prop-2-enoxy-3-thiophen-3-ylpentanoyl]cyclobutyl]ethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-oxo-2-[1-[(3R)-5-oxo-5-prop-2-enoxy-3-thiophen-3-ylpentanoyl]cyclobutyl]ethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 152827790) has the molecular formula C48H55FN6O11S and a molecular weight of 943.06 g/mol. Its IUPAC name is 7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-oxo-2-[1-[(3R)-5-oxo-5-prop-2-enoxy-3-thiophen-3-ylpentanoyl]cyclobutyl]ethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-oxo-2-[1-[(3R)-5-oxo-5-prop-2-enoxy-3-thiophen-3-ylpentanoyl]cyclobutyl]ethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 152827790
• Molecular Formula: C48H55FN6O11S
• Molecular Weight: 943.06 g/mol
• Exact Mass: 942.36
• IUPAC Name: 7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-oxo-2-[1-[(3R)-5-oxo-5-prop-2-enoxy-3-thiophen-3-ylpentanoyl]cyclobutyl]ethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• SMILES: C=CCOC(=O)CC(CC(=O)C1(C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5CC)CC3)cc2)CCC1)c1ccsc1
• InChI: InChI=1S/C48H55FN6O11S/c1-3-20-65-42(58)24-33(32-12-21-67-29-32)23-41(57)48(13-6-14-48)40(56)22-31(7-5-15-51-46(50)63)44(60)52-34-10-8-30(9-11-34)28-66-47(64)55-18-16-54(17-19-55)39-26-38-35(25-37(39)49)43(59)36(45(61)62)27-53(38)4-2/h3,8-12,21,25-27,29,31,33H,1,4-7,13-20,22-24,28H2,2H3,(H,52,60)(H,61,62)(H3,50,51,63)/t31-,33?/m1/s1
• InChIKey: SVKXYGKZUHAUSS-GWLFDFPQSA-N
• XLogP: 6.37
• TPSA: 236.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	943.06
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-oxo-2-[1-[(3R)-5-oxo-5-prop-2-enoxy-3-thiophen-3-ylpentanoyl]cyclobutyl]ethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-oxo-2-[1-[(3R)-5-oxo-5-prop-2-enoxy-3-thiophen-3-ylpentanoyl]cyclobutyl]ethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 152827790) is 7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-oxo-2-[1-[(3R)-5-oxo-5-prop-2-enoxy-3-thiophen-3-ylpentanoyl]cyclobutyl]ethyl]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-[[(2R)-5-(carbamoylamino)-2-[2-oxo-2-[1-[(3R)-5-oxo-5-prop-2-enoxy-3-thiophen-3-ylpentanoyl]cyclobutyl]ethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-oxo-2-[1-[(3R)-5-oxo-5-prop-2-enoxy-3-thiophen-3-ylpentanoyl]cyclobutyl]ethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is C=CCOC(=O)CC(CC(=O)C1(C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(COC(=O)N3CCN(c4cc5c(cc4F)c(=O)c(C(=O)O)cn5CC)CC3)cc2)CCC1)c1ccsc1.

What is the InChIKey of 7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-oxo-2-[1-[(3R)-5-oxo-5-prop-2-enoxy-3-thiophen-3-ylpentanoyl]cyclobutyl]ethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is SVKXYGKZUHAUSS-GWLFDFPQSA-N. The full InChI is InChI=1S/C48H55FN6O11S/c1-3-20-65-42(58)24-33(32-12-21-67-29-32)23-41(57)48(13-6-14-48)40(56)22-31(7-5-15-51-46(50)63)44(60)52-34-10-8-30(9-11-34)28-66-47(64)55-18-16-54(17-19-55)39-26-38-35(25-37(39)49)43(59)36(45(61)62)27-53(38)4-2/h3,8-12,21,25-27,29,31,33H,1,4-7,13-20,22-24,28H2,2H3,(H,52,60)(H,61,62)(H3,50,51,63)/t31-,33?/m1/s1.

What are the key properties of 7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-oxo-2-[1-[(3R)-5-oxo-5-prop-2-enoxy-3-thiophen-3-ylpentanoyl]cyclobutyl]ethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-oxo-2-[1-[(3R)-5-oxo-5-prop-2-enoxy-3-thiophen-3-ylpentanoyl]cyclobutyl]ethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 943.06 g/mol, XLogP of 6.37, 22 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-oxo-2-[1-[(3R)-5-oxo-5-prop-2-enoxy-3-thiophen-3-ylpentanoyl]cyclobutyl]ethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 152827790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).