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

C37H49FN10O6 — CID 118173287

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

7-[4-[[4-[[(2S)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-5-(carbamoylamino)pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 118173287) has the molecular formula C37H49FN10O6 and a molecular weight of 748.86 g/mol. Its IUPAC name is 7-[4-[[4-[[(2S)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-5-(carbamoylamino)pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[[4-[[(2S)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-5-(carbamoylamino)pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 118173287
• Molecular Formula: C37H49FN10O6
• Molecular Weight: 748.86 g/mol
• Exact Mass: 748.38
• IUPAC Name: 7-[4-[[4-[[(2S)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-5-(carbamoylamino)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](N)CC(C)C)nn5)cc4)CC3)cc21
• InChI: InChI=1S/C37H49FN10O6/c1-4-45-20-28(35(50)51)34(49)27-17-29(38)33(18-32(27)45)46-12-14-47(15-13-46)37(53)54-22-24-7-9-25(10-8-24)42-19-26(6-5-11-41-36(40)52)48-21-31(43-44-48)30(39)16-23(2)3/h7-10,17-18,20-21,23,26,30,42H,4-6,11-16,19,22,39H2,1-3H3,(H,50,51)(H3,40,41,52)/t26-,30-/m0/s1
• InChIKey: CSTUKUHQPWZVTA-YZNIXAGQSA-N
• XLogP: 4.06
• TPSA: 215.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.86
LogP ≤ 5	4.06
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

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-[[(2S)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-5-(carbamoylamino)pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-[[4-[[(2S)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-5-(carbamoylamino)pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 118173287) is 7-[4-[[4-[[(2S)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-5-(carbamoylamino)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-[[(2S)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-5-(carbamoylamino)pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-[[4-[[(2S)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-5-(carbamoylamino)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](N)CC(C)C)nn5)cc4)CC3)cc21.

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

The InChIKey is CSTUKUHQPWZVTA-YZNIXAGQSA-N. The full InChI is InChI=1S/C37H49FN10O6/c1-4-45-20-28(35(50)51)34(49)27-17-29(38)33(18-32(27)45)46-12-14-47(15-13-46)37(53)54-22-24-7-9-25(10-8-24)42-19-26(6-5-11-41-36(40)52)48-21-31(43-44-48)30(39)16-23(2)3/h7-10,17-18,20-21,23,26,30,42H,4-6,11-16,19,22,39H2,1-3H3,(H,50,51)(H3,40,41,52)/t26-,30-/m0/s1.

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

7-[4-[[4-[[(2S)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-5-(carbamoylamino)pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 748.86 g/mol, XLogP of 4.06, 16 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[4-[[(2S)-2-[4-[(1S)-1-amino-3-methylbutyl]triazol-1-yl]-5-(carbamoylamino)pentyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 118173287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).