1-ethyl-6-fluoro-7-[4-[[4-[[(2R)-2-[2-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-thiazol-5-yl]propanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

C42H45FN6O8S — CID 118184406

About 1-ethyl-6-fluoro-7-[4-[[4-[[(2R)-2-[2-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-thiazol-5-yl]propanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid

1-ethyl-6-fluoro-7-[4-[[4-[[(2R)-2-[2-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-thiazol-5-yl]propanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (PubChem CID 118184406) has the molecular formula C42H45FN6O8S and a molecular weight of 812.92 g/mol. Its IUPAC name is 1-ethyl-6-fluoro-7-[4-[[4-[[(2R)-2-[2-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-thiazol-5-yl]propanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-ethyl-6-fluoro-7-[4-[[4-[[(2R)-2-[2-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-thiazol-5-yl]propanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 118184406
• Molecular Formula: C42H45FN6O8S
• Molecular Weight: 812.92 g/mol
• Exact Mass: 812.30
• IUPAC Name: 1-ethyl-6-fluoro-7-[4-[[4-[[(2R)-2-[2-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-thiazol-5-yl]propanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid
• SMILES: CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OCc4ccc(NC(=O)[C@@H](C)c5cnc(C(NC(=O)OCc6ccccc6)C(C)C)s5)cc4)CC3)cc21
• InChI: InChI=1S/C42H45FN6O8S/c1-5-47-22-31(40(52)53)37(50)30-19-32(43)34(20-33(30)47)48-15-17-49(18-16-48)42(55)57-24-28-11-13-29(14-12-28)45-38(51)26(4)35-21-44-39(58-35)36(25(2)3)46-41(54)56-23-27-9-7-6-8-10-27/h6-14,19-22,25-26,36H,5,15-18,23-24H2,1-4H3,(H,45,51)(H,46,54)(H,52,53)/t26-,36?/m0/s1
• InChIKey: YGXWZWMMDUSOEH-FDLYHPRCSA-N
• XLogP: 7.14
• TPSA: 172.40 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.92
LogP ≤ 5	7.14
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-6-fluoro-7-[4-[[4-[[(2R)-2-[2-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-thiazol-5-yl]propanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 1-ethyl-6-fluoro-7-[4-[[4-[[(2R)-2-[2-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-thiazol-5-yl]propanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid (CID 118184406) is 1-ethyl-6-fluoro-7-[4-[[4-[[(2R)-2-[2-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-thiazol-5-yl]propanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid.

What is the SMILES notation for 1-ethyl-6-fluoro-7-[4-[[4-[[(2R)-2-[2-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-thiazol-5-yl]propanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 1-ethyl-6-fluoro-7-[4-[[4-[[(2R)-2-[2-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-thiazol-5-yl]propanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OCc4ccc(NC(=O)[C@@H](C)c5cnc(C(NC(=O)OCc6ccccc6)C(C)C)s5)cc4)CC3)cc21.

What is the InChIKey of 1-ethyl-6-fluoro-7-[4-[[4-[[(2R)-2-[2-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-thiazol-5-yl]propanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid?

The InChIKey is YGXWZWMMDUSOEH-FDLYHPRCSA-N. The full InChI is InChI=1S/C42H45FN6O8S/c1-5-47-22-31(40(52)53)37(50)30-19-32(43)34(20-33(30)47)48-15-17-49(18-16-48)42(55)57-24-28-11-13-29(14-12-28)45-38(51)26(4)35-21-44-39(58-35)36(25(2)3)46-41(54)56-23-27-9-7-6-8-10-27/h6-14,19-22,25-26,36H,5,15-18,23-24H2,1-4H3,(H,45,51)(H,46,54)(H,52,53)/t26-,36?/m0/s1.

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

1-ethyl-6-fluoro-7-[4-[[4-[[(2R)-2-[2-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-thiazol-5-yl]propanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid has a molecular weight of 812.92 g/mol, XLogP of 7.14, 13 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-ethyl-6-fluoro-7-[4-[[4-[[(2R)-2-[2-[(1S)-2-methyl-1-(phenylmethoxycarbonylamino)propyl]-1,3-thiazol-5-yl]propanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 118184406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).