[4-[methyl-[(1R,2R)-2-(pyridin-2-yldisulfanyl)cyclohexyl]oxycarbonylamino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2R)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

C60H89N7O11S2 — CID 170542945

About [4-[methyl-[(1R,2R)-2-(pyridin-2-yldisulfanyl)cyclohexyl]oxycarbonylamino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2R)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate

[4-[methyl-[(1R,2R)-2-(pyridin-2-yldisulfanyl)cyclohexyl]oxycarbonylamino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2R)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (PubChem CID 170542945) has the molecular formula C60H89N7O11S2 and a molecular weight of 1148.54 g/mol. Its IUPAC name is [4-[methyl-[(1R,2R)-2-(pyridin-2-yldisulfanyl)cyclohexyl]oxycarbonylamino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2R)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: [4-[methyl-[(1R,2R)-2-(pyridin-2-yldisulfanyl)cyclohexyl]oxycarbonylamino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2R)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• PubChem CID: 170542945
• Molecular Formula: C60H89N7O11S2
• Molecular Weight: 1148.54 g/mol
• Exact Mass: 1147.61
• IUPAC Name: [4-[methyl-[(1R,2R)-2-(pyridin-2-yldisulfanyl)cyclohexyl]oxycarbonylamino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2R)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
• SMILES: CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(N(C)C(=O)O[C@@H]2CCCC[C@H]2SSc2ccccn2)cc1)C(C)C
• InChI: InChI=1S/C60H89N7O11S2/c1-14-39(6)53(47(75-12)35-50(68)67-34-22-25-45(67)55(76-13)40(7)56(70)62-41(8)54(69)43-23-16-15-17-24-43)65(10)58(72)51(37(2)3)63-57(71)52(38(4)5)66(11)59(73)77-36-42-29-31-44(32-30-42)64(9)60(74)78-46-26-18-19-27-48(46)79-80-49-28-20-21-33-61-49/h15-17,20-21,23-24,28-33,37-41,45-48,51-55,69H,14,18-19,22,25-27,34-36H2,1-13H3,(H,62,70)(H,63,71)/t39-,40+,41+,45+,46+,47+,48+,51-,52-,53-,54+,55+/m0/s1
• InChIKey: VJRHNRACAKHUHQ-COVBMEPISA-N
• XLogP: 9.30
• TPSA: 209.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1148.54
LogP ≤ 5	9.30
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[methyl-[(1R,2R)-2-(pyridin-2-yldisulfanyl)cyclohexyl]oxycarbonylamino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2R)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The IUPAC name of [4-[methyl-[(1R,2R)-2-(pyridin-2-yldisulfanyl)cyclohexyl]oxycarbonylamino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2R)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate (CID 170542945) is [4-[methyl-[(1R,2R)-2-(pyridin-2-yldisulfanyl)cyclohexyl]oxycarbonylamino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2R)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate.

What is the SMILES notation for [4-[methyl-[(1R,2R)-2-(pyridin-2-yldisulfanyl)cyclohexyl]oxycarbonylamino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2R)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The canonical SMILES for [4-[methyl-[(1R,2R)-2-(pyridin-2-yldisulfanyl)cyclohexyl]oxycarbonylamino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2R)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](NC(=O)[C@H](C(C)C)N(C)C(=O)OCc1ccc(N(C)C(=O)O[C@@H]2CCCC[C@H]2SSc2ccccn2)cc1)C(C)C.

What is the InChIKey of [4-[methyl-[(1R,2R)-2-(pyridin-2-yldisulfanyl)cyclohexyl]oxycarbonylamino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2R)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

The InChIKey is VJRHNRACAKHUHQ-COVBMEPISA-N. The full InChI is InChI=1S/C60H89N7O11S2/c1-14-39(6)53(47(75-12)35-50(68)67-34-22-25-45(67)55(76-13)40(7)56(70)62-41(8)54(69)43-23-16-15-17-24-43)65(10)58(72)51(37(2)3)63-57(71)52(38(4)5)66(11)59(73)77-36-42-29-31-44(32-30-42)64(9)60(74)78-46-26-18-19-27-48(46)79-80-49-28-20-21-33-61-49/h15-17,20-21,23-24,28-33,37-41,45-48,51-55,69H,14,18-19,22,25-27,34-36H2,1-13H3,(H,62,70)(H,63,71)/t39-,40+,41+,45+,46+,47+,48+,51-,52-,53-,54+,55+/m0/s1.

What are the key properties of [4-[methyl-[(1R,2R)-2-(pyridin-2-yldisulfanyl)cyclohexyl]oxycarbonylamino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2R)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate?

[4-[methyl-[(1R,2R)-2-(pyridin-2-yldisulfanyl)cyclohexyl]oxycarbonylamino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2R)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate has a molecular weight of 1148.54 g/mol, XLogP of 9.30, 27 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[methyl-[(1R,2R)-2-(pyridin-2-yldisulfanyl)cyclohexyl]oxycarbonylamino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2R)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 170542945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).