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

C48H56FN9O8 — CID 144870768

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

7-[4-[[4-[[6-amino-2-[amino-[(Z)-2-amino-4-phenyl-3-(phenylmethoxycarbonylamino)but-1-enyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 144870768) has the molecular formula C48H56FN9O8 and a molecular weight of 906.03 g/mol. Its IUPAC name is 7-[4-[[4-[[6-amino-2-[amino-[(Z)-2-amino-4-phenyl-3-(phenylmethoxycarbonylamino)but-1-enyl]amino]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-[amino-[(Z)-2-amino-4-phenyl-3-(phenylmethoxycarbonylamino)but-1-enyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 144870768
• Molecular Formula: C48H56FN9O8
• Molecular Weight: 906.03 g/mol
• Exact Mass: 905.42
• IUPAC Name: 7-[4-[[4-[[6-amino-2-[amino-[(Z)-2-amino-4-phenyl-3-(phenylmethoxycarbonylamino)but-1-enyl]amino]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)N(N)/C=C(\N)C(Cc5ccccc5)NC(=O)OCc5ccccc5)cc4)CC3)cc21
• InChI: InChI=1S/C48H56FN9O8/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)53-45(60)41(15-9-10-20-50)58(52)29-39(51)40(25-32-11-5-3-6-12-32)54-47(63)65-30-33-13-7-4-8-14-33/h3-8,11-14,16-19,26-29,40-41H,2,9-10,15,20-25,30-31,50-52H2,1H3,(H,53,60)(H,54,63)(H,61,62)/b39-29-
• InChIKey: RHVNEGHDXYKRRF-RGINJTCGSA-N
• XLogP: 5.27
• TPSA: 240.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 19
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	906.03
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[4-[[6-amino-2-[amino-[(Z)-2-amino-4-phenyl-3-(phenylmethoxycarbonylamino)but-1-enyl]amino]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-[amino-[(Z)-2-amino-4-phenyl-3-(phenylmethoxycarbonylamino)but-1-enyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 144870768) is 7-[4-[[4-[[6-amino-2-[amino-[(Z)-2-amino-4-phenyl-3-(phenylmethoxycarbonylamino)but-1-enyl]amino]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-[amino-[(Z)-2-amino-4-phenyl-3-(phenylmethoxycarbonylamino)but-1-enyl]amino]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-[amino-[(Z)-2-amino-4-phenyl-3-(phenylmethoxycarbonylamino)but-1-enyl]amino]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)N(N)/C=C(\N)C(Cc5ccccc5)NC(=O)OCc5ccccc5)cc4)CC3)cc21.

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

The InChIKey is RHVNEGHDXYKRRF-RGINJTCGSA-N. The full InChI is InChI=1S/C48H56FN9O8/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)53-45(60)41(15-9-10-20-50)58(52)29-39(51)40(25-32-11-5-3-6-12-32)54-47(63)65-30-33-13-7-4-8-14-33/h3-8,11-14,16-19,26-29,40-41H,2,9-10,15,20-25,30-31,50-52H2,1H3,(H,53,60)(H,54,63)(H,61,62)/b39-29-.

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

7-[4-[[4-[[6-amino-2-[amino-[(Z)-2-amino-4-phenyl-3-(phenylmethoxycarbonylamino)but-1-enyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 906.03 g/mol, XLogP of 5.27, 19 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[4-[[6-amino-2-[amino-[(Z)-2-amino-4-phenyl-3-(phenylmethoxycarbonylamino)but-1-enyl]amino]hexanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 144870768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).