(2R)-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[2-oxo-2-[1-[(3S)-3-thiophen-3-ylbutanoyl]cyclobutyl]ethyl]pentanamide;7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-oxo-2-[1-[(3S)-3-thiophen-3-ylbutanoyl]cyclobutyl]ethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C71H86FN9O14S2 — CID 159189045

About (2R)-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[2-oxo-2-[1-[(3S)-3-thiophen-3-ylbutanoyl]cyclobutyl]ethyl]pentanamide;7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-oxo-2-[1-[(3S)-3-thiophen-3-ylbutanoyl]cyclobutyl]ethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

(2R)-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[2-oxo-2-[1-[(3S)-3-thiophen-3-ylbutanoyl]cyclobutyl]ethyl]pentanamide;7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-oxo-2-[1-[(3S)-3-thiophen-3-ylbutanoyl]cyclobutyl]ethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 159189045) has the molecular formula C71H86FN9O14S2 and a molecular weight of 1372.65 g/mol. Its IUPAC name is (2R)-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[2-oxo-2-[1-[(3S)-3-thiophen-3-ylbutanoyl]cyclobutyl]ethyl]pentanamide;7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-oxo-2-[1-[(3S)-3-thiophen-3-ylbutanoyl]cyclobutyl]ethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: (2R)-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[2-oxo-2-[1-[(3S)-3-thiophen-3-ylbutanoyl]cyclobutyl]ethyl]pentanamide;7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-oxo-2-[1-[(3S)-3-thiophen-3-ylbutanoyl]cyclobutyl]ethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 159189045
• Molecular Formula: C71H86FN9O14S2
• Molecular Weight: 1372.65 g/mol
• Exact Mass: 1371.57
• IUPAC Name: (2R)-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[2-oxo-2-[1-[(3S)-3-thiophen-3-ylbutanoyl]cyclobutyl]ethyl]pentanamide;7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-oxo-2-[1-[(3S)-3-thiophen-3-ylbutanoyl]cyclobutyl]ethyl]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@H](CCCNC(N)=O)CC(=O)C5(C(=O)C[C@H](C)c6ccsc6)CCC5)cc4)CC3)cc21.C[C@@H](CC(=O)C1(C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(CO)cc2)CCC1)c1ccsc1
• InChI: InChI=1S/C44H51FN6O9S.C27H35N3O5S/c1-3-49-24-33(41(56)57)39(54)32-22-34(45)36(23-35(32)49)50-15-17-51(18-16-50)43(59)60-25-28-7-9-31(10-8-28)48-40(55)29(6-4-14-47-42(46)58)21-38(53)44(12-5-13-44)37(52)20-27(2)30-11-19-61-26-30;1-18(21-9-13-36-17-21)14-23(32)27(10-3-11-27)24(33)15-20(4-2-12-29-26(28)35)25(34)30-22-7-5-19(16-31)6-8-22/h7-11,19,22-24,26-27,29H,3-6,12-18,20-21,25H2,1-2H3,(H,48,55)(H,56,57)(H3,46,47,58);5-9,13,17-18,20,31H,2-4,10-12,14-16H2,1H3,(H,30,34)(H3,28,29,35)/t27-,29+;18-,20+/m00/s1
• InChIKey: KNVUGDNMOQFWEG-CLGHAEDXSA-N
• XLogP: 10.41
• TPSA: 349.03 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 17
• Rotatable Bonds: 32
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1372.65
LogP ≤ 5	10.41
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[2-oxo-2-[1-[(3S)-3-thiophen-3-ylbutanoyl]cyclobutyl]ethyl]pentanamide;7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-oxo-2-[1-[(3S)-3-thiophen-3-ylbutanoyl]cyclobutyl]ethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of (2R)-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[2-oxo-2-[1-[(3S)-3-thiophen-3-ylbutanoyl]cyclobutyl]ethyl]pentanamide;7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-oxo-2-[1-[(3S)-3-thiophen-3-ylbutanoyl]cyclobutyl]ethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 159189045) is (2R)-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[2-oxo-2-[1-[(3S)-3-thiophen-3-ylbutanoyl]cyclobutyl]ethyl]pentanamide;7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-oxo-2-[1-[(3S)-3-thiophen-3-ylbutanoyl]cyclobutyl]ethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for (2R)-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[2-oxo-2-[1-[(3S)-3-thiophen-3-ylbutanoyl]cyclobutyl]ethyl]pentanamide;7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-oxo-2-[1-[(3S)-3-thiophen-3-ylbutanoyl]cyclobutyl]ethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for (2R)-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[2-oxo-2-[1-[(3S)-3-thiophen-3-ylbutanoyl]cyclobutyl]ethyl]pentanamide;7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-oxo-2-[1-[(3S)-3-thiophen-3-ylbutanoyl]cyclobutyl]ethyl]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@H](CCCNC(N)=O)CC(=O)C5(C(=O)C[C@H](C)c6ccsc6)CCC5)cc4)CC3)cc21.C[C@@H](CC(=O)C1(C(=O)C[C@@H](CCCNC(N)=O)C(=O)Nc2ccc(CO)cc2)CCC1)c1ccsc1.

What is the InChIKey of (2R)-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[2-oxo-2-[1-[(3S)-3-thiophen-3-ylbutanoyl]cyclobutyl]ethyl]pentanamide;7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-oxo-2-[1-[(3S)-3-thiophen-3-ylbutanoyl]cyclobutyl]ethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is KNVUGDNMOQFWEG-CLGHAEDXSA-N. The full InChI is InChI=1S/C44H51FN6O9S.C27H35N3O5S/c1-3-49-24-33(41(56)57)39(54)32-22-34(45)36(23-35(32)49)50-15-17-51(18-16-50)43(59)60-25-28-7-9-31(10-8-28)48-40(55)29(6-4-14-47-42(46)58)21-38(53)44(12-5-13-44)37(52)20-27(2)30-11-19-61-26-30;1-18(21-9-13-36-17-21)14-23(32)27(10-3-11-27)24(33)15-20(4-2-12-29-26(28)35)25(34)30-22-7-5-19(16-31)6-8-22/h7-11,19,22-24,26-27,29H,3-6,12-18,20-21,25H2,1-2H3,(H,48,55)(H,56,57)(H3,46,47,58);5-9,13,17-18,20,31H,2-4,10-12,14-16H2,1H3,(H,30,34)(H3,28,29,35)/t27-,29+;18-,20+/m00/s1.

What are the key properties of (2R)-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[2-oxo-2-[1-[(3S)-3-thiophen-3-ylbutanoyl]cyclobutyl]ethyl]pentanamide;7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-oxo-2-[1-[(3S)-3-thiophen-3-ylbutanoyl]cyclobutyl]ethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

(2R)-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[2-oxo-2-[1-[(3S)-3-thiophen-3-ylbutanoyl]cyclobutyl]ethyl]pentanamide;7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-oxo-2-[1-[(3S)-3-thiophen-3-ylbutanoyl]cyclobutyl]ethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1372.65 g/mol, XLogP of 10.41, 32 rotatable bonds, 8 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-5-(carbamoylamino)-N-[4-(hydroxymethyl)phenyl]-2-[2-oxo-2-[1-[(3S)-3-thiophen-3-ylbutanoyl]cyclobutyl]ethyl]pentanamide;7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[2-oxo-2-[1-[(3S)-3-thiophen-3-ylbutanoyl]cyclobutyl]ethyl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 159189045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).