7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-(3-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C47H50F2N8O10 — CID 118184118

About 7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-(3-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-(3-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 118184118) has the molecular formula C47H50F2N8O10 and a molecular weight of 924.96 g/mol. Its IUPAC name is 7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-(3-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-(3-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 118184118
• Molecular Formula: C47H50F2N8O10
• Molecular Weight: 924.96 g/mol
• Exact Mass: 924.36
• IUPAC Name: 7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-(3-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]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)NC(=O)[C@H](Cc5cccc(F)c5)NC(=O)OCc5ccccc5)cc4)CC3)cc21
• InChI: InChI=1S/C47H50F2N8O10/c1-2-55-26-35(44(61)62)41(58)34-24-36(49)40(25-39(34)55)56-18-20-57(21-19-56)47(65)67-28-30-13-15-33(16-14-30)52-42(59)37(12-7-17-51-45(50)63)53-43(60)38(23-31-10-6-11-32(48)22-31)54-46(64)66-27-29-8-4-3-5-9-29/h3-6,8-11,13-16,22,24-26,37-38H,2,7,12,17-21,23,27-28H2,1H3,(H,52,59)(H,53,60)(H,54,64)(H,61,62)(H3,50,51,63)/t37-,38-/m0/s1
• InChIKey: ZLJAPHXCFOMELC-UWXQCODUSA-N
• XLogP: 4.87
• TPSA: 243.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	924.96
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

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)-5-(carbamoylamino)-2-[[(2S)-3-(3-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-(3-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 118184118) is 7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-(3-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]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)-5-(carbamoylamino)-2-[[(2S)-3-(3-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-(3-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]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)NC(=O)[C@H](Cc5cccc(F)c5)NC(=O)OCc5ccccc5)cc4)CC3)cc21.

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

The InChIKey is ZLJAPHXCFOMELC-UWXQCODUSA-N. The full InChI is InChI=1S/C47H50F2N8O10/c1-2-55-26-35(44(61)62)41(58)34-24-36(49)40(25-39(34)55)56-18-20-57(21-19-56)47(65)67-28-30-13-15-33(16-14-30)52-42(59)37(12-7-17-51-45(50)63)53-43(60)38(23-31-10-6-11-32(48)22-31)54-46(64)66-27-29-8-4-3-5-9-29/h3-6,8-11,13-16,22,24-26,37-38H,2,7,12,17-21,23,27-28H2,1H3,(H,52,59)(H,53,60)(H,54,64)(H,61,62)(H3,50,51,63)/t37-,38-/m0/s1.

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

7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-(3-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 924.96 g/mol, XLogP of 4.87, 18 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-(3-fluorophenyl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 118184118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).