7-[4-[[4-[[6-amino-2-[4-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]triazol-1-yl]hexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C48H52FN9O8 — CID 123781438

About 7-[4-[[4-[[6-amino-2-[4-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]triazol-1-yl]hexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[4-[[4-[[6-amino-2-[4-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]triazol-1-yl]hexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 123781438) has the molecular formula C48H52FN9O8 and a molecular weight of 902.00 g/mol. Its IUPAC name is 7-[4-[[4-[[6-amino-2-[4-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]triazol-1-yl]hexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[[4-[[6-amino-2-[4-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]triazol-1-yl]hexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 123781438
• Molecular Formula: C48H52FN9O8
• Molecular Weight: 902.00 g/mol
• Exact Mass: 901.39
• IUPAC Name: 7-[4-[[4-[[6-amino-2-[4-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]triazol-1-yl]hexanoyl]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(CCCCN)n5cc(C(Cc6ccccc6)NC(=O)OCc6ccccc6)nn5)cc4)CC3)cc21
• InChI: InChI=1S/C48H52FN9O8/c1-2-55-28-37(46(61)62)44(59)36-26-38(49)43(27-42(36)55)56-21-23-57(24-22-56)48(64)66-31-34-16-18-35(19-17-34)51-45(60)41(15-9-10-20-50)58-29-40(53-54-58)39(25-32-11-5-3-6-12-32)52-47(63)65-30-33-13-7-4-8-14-33/h3-8,11-14,16-19,26-29,39,41H,2,9-10,15,20-25,30-31,50H2,1H3,(H,51,60)(H,52,63)(H,61,62)
• InChIKey: RWYHCHMTXOGVGU-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 216.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	902.00
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	4
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-[[6-amino-2-[4-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]triazol-1-yl]hexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-[[4-[[6-amino-2-[4-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]triazol-1-yl]hexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 123781438) is 7-[4-[[4-[[6-amino-2-[4-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]triazol-1-yl]hexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 7-[4-[[4-[[6-amino-2-[4-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]triazol-1-yl]hexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-[[4-[[6-amino-2-[4-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]triazol-1-yl]hexanoyl]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(CCCCN)n5cc(C(Cc6ccccc6)NC(=O)OCc6ccccc6)nn5)cc4)CC3)cc21.

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

The InChIKey is RWYHCHMTXOGVGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H52FN9O8/c1-2-55-28-37(46(61)62)44(59)36-26-38(49)43(27-42(36)55)56-21-23-57(24-22-56)48(64)66-31-34-16-18-35(19-17-34)51-45(60)41(15-9-10-20-50)58-29-40(53-54-58)39(25-32-11-5-3-6-12-32)52-47(63)65-30-33-13-7-4-8-14-33/h3-8,11-14,16-19,26-29,39,41H,2,9-10,15,20-25,30-31,50H2,1H3,(H,51,60)(H,52,63)(H,61,62).

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

7-[4-[[4-[[6-amino-2-[4-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]triazol-1-yl]hexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 902.00 g/mol, XLogP of 6.43, 18 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[4-[[6-amino-2-[4-[2-phenyl-1-(phenylmethoxycarbonylamino)ethyl]triazol-1-yl]hexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 123781438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).