7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[4-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]triazol-1-yl]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C44H53FN10O8 — CID 118173320

About 7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[4-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]triazol-1-yl]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[4-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]triazol-1-yl]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 118173320) has the molecular formula C44H53FN10O8 and a molecular weight of 868.97 g/mol. Its IUPAC name is 7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[4-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]triazol-1-yl]pentyl]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-[4-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]triazol-1-yl]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 118173320
• Molecular Formula: C44H53FN10O8
• Molecular Weight: 868.97 g/mol
• Exact Mass: 868.40
• IUPAC Name: 7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[4-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]triazol-1-yl]pentyl]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[C@@H](CCCNC(N)=O)n5cc([C@@H](NC(=O)OCc6ccccc6)C(C)C)nn5)cc4)CC3)cc21
• InChI: InChI=1S/C44H53FN10O8/c1-4-52-24-34(41(57)58)40(56)33-21-35(45)38(22-37(33)52)53-17-19-54(20-18-53)44(61)63-27-30-12-14-31(15-13-30)48-23-32(11-8-16-47-42(46)59)55-25-36(50-51-55)39(28(2)3)49-43(60)62-26-29-9-6-5-7-10-29/h5-7,9-10,12-15,21-22,24-25,28,32,39,48H,4,8,11,16-20,23,26-27H2,1-3H3,(H,49,60)(H,57,58)(H3,46,47,59)/t32-,39+/m1/s1
• InChIKey: OLHNJPSEWYTZLP-YSVKQWHRSA-N
• XLogP: 5.63
• TPSA: 228.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	868.97
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

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-[[(2R)-5-(carbamoylamino)-2-[4-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]triazol-1-yl]pentyl]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-[4-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]triazol-1-yl]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 118173320) is 7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[4-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]triazol-1-yl]pentyl]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-[4-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]triazol-1-yl]pentyl]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-[4-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]triazol-1-yl]pentyl]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[C@@H](CCCNC(N)=O)n5cc([C@@H](NC(=O)OCc6ccccc6)C(C)C)nn5)cc4)CC3)cc21.

What is the InChIKey of 7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[4-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]triazol-1-yl]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is OLHNJPSEWYTZLP-YSVKQWHRSA-N. The full InChI is InChI=1S/C44H53FN10O8/c1-4-52-24-34(41(57)58)40(56)33-21-35(45)38(22-37(33)52)53-17-19-54(20-18-53)44(61)63-27-30-12-14-31(15-13-30)48-23-32(11-8-16-47-42(46)59)55-25-36(50-51-55)39(28(2)3)49-43(60)62-26-29-9-6-5-7-10-29/h5-7,9-10,12-15,21-22,24-25,28,32,39,48H,4,8,11,16-20,23,26-27H2,1-3H3,(H,49,60)(H,57,58)(H3,46,47,59)/t32-,39+/m1/s1.

What are the key properties of 7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[4-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]triazol-1-yl]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[4-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]triazol-1-yl]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 868.97 g/mol, XLogP of 5.63, 18 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[4-[[(2R)-5-(carbamoylamino)-2-[4-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]triazol-1-yl]pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 118173320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).