7-[4-[[4-[[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(2S)-2,3-dimethylbutanoic acid;(2,5-dioxopyrrolidin-1-yl) (2S)-2,3-dimethylbutanoate;1-hydroxypyrrolidine-2,5-dione;sulfane

C64H93FN10O18S4 — CID 159014717

About 7-[4-[[4-[[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(2S)-2,3-dimethylbutanoic acid;(2,5-dioxopyrrolidin-1-yl) (2S)-2,3-dimethylbutanoate;1-hydroxypyrrolidine-2,5-dione;sulfane

7-[4-[[4-[[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(2S)-2,3-dimethylbutanoic acid;(2,5-dioxopyrrolidin-1-yl) (2S)-2,3-dimethylbutanoate;1-hydroxypyrrolidine-2,5-dione;sulfane (PubChem CID 159014717) has the molecular formula C64H93FN10O18S4 and a molecular weight of 1437.77 g/mol. Its IUPAC name is 7-[4-[[4-[[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(2S)-2,3-dimethylbutanoic acid;(2,5-dioxopyrrolidin-1-yl) (2S)-2,3-dimethylbutanoate;1-hydroxypyrrolidine-2,5-dione;sulfane.

Molecular Properties

• Compound Name: 7-[4-[[4-[[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(2S)-2,3-dimethylbutanoic acid;(2,5-dioxopyrrolidin-1-yl) (2S)-2,3-dimethylbutanoate;1-hydroxypyrrolidine-2,5-dione;sulfane
• PubChem CID: 159014717
• Molecular Formula: C64H93FN10O18S4
• Molecular Weight: 1437.77 g/mol
• Exact Mass: 1436.55
• IUPAC Name: 7-[4-[[4-[[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(2S)-2,3-dimethylbutanoic acid;(2,5-dioxopyrrolidin-1-yl) (2S)-2,3-dimethylbutanoate;1-hydroxypyrrolidine-2,5-dione;sulfane
• SMILES: CC(C)[C@H](C)C(=O)O.CC(C)[C@H](C)C(=O)ON1C(=O)CCC1=O.CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OCc4ccc(NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H](NC(=O)OCc5ccccc5)C(C)C)cc4)CC3)cc21.O=C1CCC(=O)N1O.S.S.S.S
• InChI: InChI=1S/C44H53FN8O9.C10H15NO4.C6H12O2.C4H5NO3.4H2S/c1-4-51-24-33(41(57)58)39(55)32-22-34(45)36(23-35(32)51)52-17-19-53(20-18-52)44(60)62-26-29-12-14-31(15-13-29)49-40(56)30(11-8-16-48-42(46)47)21-37(54)38(27(2)3)50-43(59)61-25-28-9-6-5-7-10-28;1-6(2)7(3)10(14)15-11-8(12)4-5-9(11)13;1-4(2)5(3)6(7)8;6-3-1-2-4(7)5(3)8;;;;/h5-7,9-10,12-15,22-24,27,30,38H,4,8,11,16-21,25-26H2,1-3H3,(H,49,56)(H,50,59)(H,57,58)(H4,46,47,48);6-7H,4-5H2,1-3H3;4-5H,1-3H3,(H,7,8);8H,1-2H2;4*1H2/t30-,38+;7-;5-;;;;;/m100...../s1
• InChIKey: JSYCOQPOQKCDTK-XXRHZNESSA-N
• XLogP: 7.06
• TPSA: 399.57 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 19
• Rotatable Bonds: 23
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1437.77
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-[4-[[4-[[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(2S)-2,3-dimethylbutanoic acid;(2,5-dioxopyrrolidin-1-yl) (2S)-2,3-dimethylbutanoate;1-hydroxypyrrolidine-2,5-dione;sulfane?

The IUPAC name of 7-[4-[[4-[[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(2S)-2,3-dimethylbutanoic acid;(2,5-dioxopyrrolidin-1-yl) (2S)-2,3-dimethylbutanoate;1-hydroxypyrrolidine-2,5-dione;sulfane (CID 159014717) is 7-[4-[[4-[[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(2S)-2,3-dimethylbutanoic acid;(2,5-dioxopyrrolidin-1-yl) (2S)-2,3-dimethylbutanoate;1-hydroxypyrrolidine-2,5-dione;sulfane.

What is the SMILES notation for 7-[4-[[4-[[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(2S)-2,3-dimethylbutanoic acid;(2,5-dioxopyrrolidin-1-yl) (2S)-2,3-dimethylbutanoate;1-hydroxypyrrolidine-2,5-dione;sulfane?

The canonical SMILES for 7-[4-[[4-[[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(2S)-2,3-dimethylbutanoic acid;(2,5-dioxopyrrolidin-1-yl) (2S)-2,3-dimethylbutanoate;1-hydroxypyrrolidine-2,5-dione;sulfane is CC(C)[C@H](C)C(=O)O.CC(C)[C@H](C)C(=O)ON1C(=O)CCC1=O.CCn1cc(C(=O)O)c(=O)c2cc(F)c(N3CCN(C(=O)OCc4ccc(NC(=O)[C@H](CCCN=C(N)N)CC(=O)[C@@H](NC(=O)OCc5ccccc5)C(C)C)cc4)CC3)cc21.O=C1CCC(=O)N1O.S.S.S.S.

What is the InChIKey of 7-[4-[[4-[[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(2S)-2,3-dimethylbutanoic acid;(2,5-dioxopyrrolidin-1-yl) (2S)-2,3-dimethylbutanoate;1-hydroxypyrrolidine-2,5-dione;sulfane?

The InChIKey is JSYCOQPOQKCDTK-XXRHZNESSA-N. The full InChI is InChI=1S/C44H53FN8O9.C10H15NO4.C6H12O2.C4H5NO3.4H2S/c1-4-51-24-33(41(57)58)39(55)32-22-34(45)36(23-35(32)51)52-17-19-53(20-18-52)44(60)62-26-29-12-14-31(15-13-29)49-40(56)30(11-8-16-48-42(46)47)21-37(54)38(27(2)3)50-43(59)61-25-28-9-6-5-7-10-28;1-6(2)7(3)10(14)15-11-8(12)4-5-9(11)13;1-4(2)5(3)6(7)8;6-3-1-2-4(7)5(3)8;;;;/h5-7,9-10,12-15,22-24,27,30,38H,4,8,11,16-21,25-26H2,1-3H3,(H,49,56)(H,50,59)(H,57,58)(H4,46,47,48);6-7H,4-5H2,1-3H3;4-5H,1-3H3,(H,7,8);8H,1-2H2;4*1H2/t30-,38+;7-;5-;;;;;/m100...../s1.

What are the key properties of 7-[4-[[4-[[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(2S)-2,3-dimethylbutanoic acid;(2,5-dioxopyrrolidin-1-yl) (2S)-2,3-dimethylbutanoate;1-hydroxypyrrolidine-2,5-dione;sulfane?

7-[4-[[4-[[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(2S)-2,3-dimethylbutanoic acid;(2,5-dioxopyrrolidin-1-yl) (2S)-2,3-dimethylbutanoate;1-hydroxypyrrolidine-2,5-dione;sulfane has a molecular weight of 1437.77 g/mol, XLogP of 7.06, 23 rotatable bonds, 7 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[4-[[4-[[(2R,5S)-2-[3-(diaminomethylideneamino)propyl]-6-methyl-4-oxo-5-(phenylmethoxycarbonylamino)heptanoyl]amino]phenyl]methoxycarbonyl]piperazin-1-yl]-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylic acid;(2S)-2,3-dimethylbutanoic acid;(2,5-dioxopyrrolidin-1-yl) (2S)-2,3-dimethylbutanoate;1-hydroxypyrrolidine-2,5-dione;sulfane is sourced from PubChem (CID 159014717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).