7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-4,4,4-trifluoro-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-2-carboxylic acid

C42H46F4N8O10 — CID 118184415

About 7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-4,4,4-trifluoro-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-2-carboxylic acid

7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-4,4,4-trifluoro-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-2-carboxylic acid (PubChem CID 118184415) has the molecular formula C42H46F4N8O10 and a molecular weight of 898.87 g/mol. Its IUPAC name is 7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-4,4,4-trifluoro-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-2-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-4,4,4-trifluoro-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-2-carboxylic acid
• PubChem CID: 118184415
• Molecular Formula: C42H46F4N8O10
• Molecular Weight: 898.87 g/mol
• Exact Mass: 898.33
• IUPAC Name: 7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-4,4,4-trifluoro-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-2-carboxylic acid
• SMILES: CCn1c(C(=O)O)cc(=O)c2cc(F)c(N3CCN(C(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(F)(F)F)NC(=O)OCc5ccccc5)cc4)CC3)cc21
• InChI: InChI=1S/C42H46F4N8O10/c1-2-54-32-20-33(29(43)19-28(32)35(55)21-34(54)38(58)59)52-15-17-53(18-16-52)41(62)64-24-26-10-12-27(13-11-26)49-36(56)30(9-6-14-48-39(47)60)50-37(57)31(22-42(44,45)46)51-40(61)63-23-25-7-4-3-5-8-25/h3-5,7-8,10-13,19-21,30-31H,2,6,9,14-18,22-24H2,1H3,(H,49,56)(H,50,57)(H,51,61)(H,58,59)(H3,47,48,60)/t30-,31+/m0/s1
• InChIKey: USXMWWOOQPCGJF-IOWSJCHKSA-N
• XLogP: 4.44
• TPSA: 243.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	898.87
LogP ≤ 5	4.44
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-[[(2R)-4,4,4-trifluoro-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-2-carboxylic acid?

The IUPAC name of 7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-4,4,4-trifluoro-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-2-carboxylic acid (CID 118184415) is 7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-4,4,4-trifluoro-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-2-carboxylic acid.

What is the SMILES notation for 7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-4,4,4-trifluoro-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-2-carboxylic acid?

The canonical SMILES for 7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-4,4,4-trifluoro-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-2-carboxylic acid is CCn1c(C(=O)O)cc(=O)c2cc(F)c(N3CCN(C(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)NC(=O)[C@@H](CC(F)(F)F)NC(=O)OCc5ccccc5)cc4)CC3)cc21.

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

The InChIKey is USXMWWOOQPCGJF-IOWSJCHKSA-N. The full InChI is InChI=1S/C42H46F4N8O10/c1-2-54-32-20-33(29(43)19-28(32)35(55)21-34(54)38(58)59)52-15-17-53(18-16-52)41(62)64-24-26-10-12-27(13-11-26)49-36(56)30(9-6-14-48-39(47)60)50-37(57)31(22-42(44,45)46)51-40(61)63-23-25-7-4-3-5-8-25/h3-5,7-8,10-13,19-21,30-31H,2,6,9,14-18,22-24H2,1H3,(H,49,56)(H,50,57)(H,51,61)(H,58,59)(H3,47,48,60)/t30-,31+/m0/s1.

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

7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[[(2R)-4,4,4-trifluoro-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-2-carboxylic acid has a molecular weight of 898.87 g/mol, XLogP of 4.44, 17 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-[[(2R)-4,4,4-trifluoro-2-(phenylmethoxycarbonylamino)butanoyl]amino]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-2-carboxylic acid is sourced from PubChem (CID 118184415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).