7-[4-[[4-[[(2S)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[2-[[5-(dimethylamino)-5-oxopentanoyl]amino]acetyl]amino]butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

C48H65FN10O13 — CID 162723601

About 7-[4-[[4-[[(2S)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[2-[[5-(dimethylamino)-5-oxopentanoyl]amino]acetyl]amino]butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid

7-[4-[[4-[[(2S)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[2-[[5-(dimethylamino)-5-oxopentanoyl]amino]acetyl]amino]butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (PubChem CID 162723601) has the molecular formula C48H65FN10O13 and a molecular weight of 1009.10 g/mol. Its IUPAC name is 7-[4-[[4-[[(2S)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[2-[[5-(dimethylamino)-5-oxopentanoyl]amino]acetyl]amino]butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid.

Molecular Properties

• Compound Name: 7-[4-[[4-[[(2S)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[2-[[5-(dimethylamino)-5-oxopentanoyl]amino]acetyl]amino]butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid
• PubChem CID: 162723601
• Molecular Formula: C48H65FN10O13
• Molecular Weight: 1009.10 g/mol
• Exact Mass: 1008.47
• IUPAC Name: 7-[4-[[4-[[(2S)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[2-[[5-(dimethylamino)-5-oxopentanoyl]amino]acetyl]amino]butanoyl]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](CCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)CNC(=O)CCCC(=O)N(C)C)cc4)CC3)cc21
• InChI: InChI=1S/C48H65FN10O13/c1-10-57-27-32(42(65)66)40(63)31-24-33(49)36(25-35(31)57)58-20-22-59(23-21-58)46(69)70-28-29-14-16-30(17-15-29)52-41(64)34(53-38(61)26-51-37(60)12-11-13-39(62)56(8)9)18-19-50-43(54-44(67)71-47(2,3)4)55-45(68)72-48(5,6)7/h14-17,24-25,27,34H,10-13,18-23,26,28H2,1-9H3,(H,51,60)(H,52,64)(H,53,61)(H,65,66)(H2,50,54,55,67,68)/t34-/m0/s1
• InChIKey: HNHWOKHIYUHYBY-UMSFTDKQSA-N
• XLogP: 3.91
• TPSA: 288.71 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1009.10
LogP ≤ 5	3.91
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[4-[[(2S)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[2-[[5-(dimethylamino)-5-oxopentanoyl]amino]acetyl]amino]butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The IUPAC name of 7-[4-[[4-[[(2S)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[2-[[5-(dimethylamino)-5-oxopentanoyl]amino]acetyl]amino]butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid (CID 162723601) is 7-[4-[[4-[[(2S)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[2-[[5-(dimethylamino)-5-oxopentanoyl]amino]acetyl]amino]butanoyl]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)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[2-[[5-(dimethylamino)-5-oxopentanoyl]amino]acetyl]amino]butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The canonical SMILES for 7-[4-[[4-[[(2S)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[2-[[5-(dimethylamino)-5-oxopentanoyl]amino]acetyl]amino]butanoyl]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](CCN=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)NC(=O)CNC(=O)CCCC(=O)N(C)C)cc4)CC3)cc21.

What is the InChIKey of 7-[4-[[4-[[(2S)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[2-[[5-(dimethylamino)-5-oxopentanoyl]amino]acetyl]amino]butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

The InChIKey is HNHWOKHIYUHYBY-UMSFTDKQSA-N. The full InChI is InChI=1S/C48H65FN10O13/c1-10-57-27-32(42(65)66)40(63)31-24-33(49)36(25-35(31)57)58-20-22-59(23-21-58)46(69)70-28-29-14-16-30(17-15-29)52-41(64)34(53-38(61)26-51-37(60)12-11-13-39(62)56(8)9)18-19-50-43(54-44(67)71-47(2,3)4)55-45(68)72-48(5,6)7/h14-17,24-25,27,34H,10-13,18-23,26,28H2,1-9H3,(H,51,60)(H,52,64)(H,53,61)(H,65,66)(H2,50,54,55,67,68)/t34-/m0/s1.

What are the key properties of 7-[4-[[4-[[(2S)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[2-[[5-(dimethylamino)-5-oxopentanoyl]amino]acetyl]amino]butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid?

7-[4-[[4-[[(2S)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[2-[[5-(dimethylamino)-5-oxopentanoyl]amino]acetyl]amino]butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid has a molecular weight of 1009.10 g/mol, XLogP of 3.91, 17 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[4-[[(2S)-4-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-2-[[2-[[5-(dimethylamino)-5-oxopentanoyl]amino]acetyl]amino]butanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid is sourced from PubChem (CID 162723601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).