7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[4-[(1S)-1-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]acetyl]amino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;methane;sulfane

C49H69FN12O11S2 — CID 161146303

About 7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[4-[(1S)-1-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]acetyl]amino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;methane;sulfane

7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[4-[(1S)-1-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]acetyl]amino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;methane;sulfane (PubChem CID 161146303) has the molecular formula C49H69FN12O11S2 and a molecular weight of 1085.30 g/mol. Its IUPAC name is 7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[4-[(1S)-1-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]acetyl]amino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;methane;sulfane.

Molecular Properties

• Compound Name: 7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[4-[(1S)-1-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]acetyl]amino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;methane;sulfane
• PubChem CID: 161146303
• Molecular Formula: C49H69FN12O11S2
• Molecular Weight: 1085.30 g/mol
• Exact Mass: 1084.46
• IUPAC Name: 7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[4-[(1S)-1-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]acetyl]amino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;methane;sulfane
• SMILES: C.CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)n5cc([C@@H](NC(=O)CNC(=O)CCCCCN6C(=O)CCC6=O)C(C)C)nn5)cc4)CC3)cc21.S.S
• InChI: InChI=1S/C48H61FN12O11.CH4.2H2S/c1-4-57-26-33(46(68)69)44(66)32-23-34(49)38(24-37(32)57)58-19-21-59(22-20-58)48(71)72-28-30-11-13-31(14-12-30)53-45(67)36(9-8-17-51-47(50)70)61-27-35(55-56-61)43(29(2)3)54-40(63)25-52-39(62)10-6-5-7-18-60-41(64)15-16-42(60)65;;;/h11-14,23-24,26-27,29,36,43H,4-10,15-22,25,28H2,1-3H3,(H,52,62)(H,53,67)(H,54,63)(H,68,69)(H3,50,51,70);1H4;2*1H2/t36-,43-;;;/m0.../s1
• InChIKey: UOCCQSYUVWQZRI-QQHGXUQQSA-N
• XLogP: 4.04
• TPSA: 302.59 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1085.30
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[4-[(1S)-1-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]acetyl]amino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;methane;sulfane?

The IUPAC name of 7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[4-[(1S)-1-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]acetyl]amino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;methane;sulfane (CID 161146303) is 7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[4-[(1S)-1-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]acetyl]amino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;methane;sulfane.

What is the SMILES notation for 7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[4-[(1S)-1-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]acetyl]amino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;methane;sulfane?

The canonical SMILES for 7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[4-[(1S)-1-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]acetyl]amino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;methane;sulfane is C.CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OCc4ccc(NC(=O)[C@H](CCCNC(N)=O)n5cc([C@@H](NC(=O)CNC(=O)CCCCCN6C(=O)CCC6=O)C(C)C)nn5)cc4)CC3)cc21.S.S.

What is the InChIKey of 7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[4-[(1S)-1-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]acetyl]amino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;methane;sulfane?

The InChIKey is UOCCQSYUVWQZRI-QQHGXUQQSA-N. The full InChI is InChI=1S/C48H61FN12O11.CH4.2H2S/c1-4-57-26-33(46(68)69)44(66)32-23-34(49)38(24-37(32)57)58-19-21-59(22-20-58)48(71)72-28-30-11-13-31(14-12-30)53-45(67)36(9-8-17-51-47(50)70)61-27-35(55-56-61)43(29(2)3)54-40(63)25-52-39(62)10-6-5-7-18-60-41(64)15-16-42(60)65;;;/h11-14,23-24,26-27,29,36,43H,4-10,15-22,25,28H2,1-3H3,(H,52,62)(H,53,67)(H,54,63)(H,68,69)(H3,50,51,70);1H4;2*1H2/t36-,43-;;;/m0.../s1.

What are the key properties of 7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[4-[(1S)-1-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]acetyl]amino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;methane;sulfane?

7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[4-[(1S)-1-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]acetyl]amino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;methane;sulfane has a molecular weight of 1085.30 g/mol, XLogP of 4.04, 23 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[4-[[(2S)-5-(carbamoylamino)-2-[4-[(1S)-1-[[2-[6-(2,5-dioxopyrrolidin-1-yl)hexanoylamino]acetyl]amino]-2-methylpropyl]triazol-1-yl]pentanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;methane;sulfane is sourced from PubChem (CID 161146303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).