[(3S,4R)-1-[[(4S)-4-[[(2S)-1-[[(2S)-1-[cyanomethyl(ethylsulfonyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-methyl-2-oxohexyl]amino]-5-[(1R,3R,4R)-4-hydroxy-3-methylcyclohexyl]-4-methyl-1-oxopentan-3-yl] (2S)-1-[2-[(3R,6S)-2-hydroxy-3-methyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate

C57H94N8O17S — CID 159664388

About [(3S,4R)-1-[[(4S)-4-[[(2S)-1-[[(2S)-1-[cyanomethyl(ethylsulfonyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-methyl-2-oxohexyl]amino]-5-[(1R,3R,4R)-4-hydroxy-3-methylcyclohexyl]-4-methyl-1-oxopentan-3-yl] (2S)-1-[2-[(3R,6S)-2-hydroxy-3-methyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate

[(3S,4R)-1-[[(4S)-4-[[(2S)-1-[[(2S)-1-[cyanomethyl(ethylsulfonyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-methyl-2-oxohexyl]amino]-5-[(1R,3R,4R)-4-hydroxy-3-methylcyclohexyl]-4-methyl-1-oxopentan-3-yl] (2S)-1-[2-[(3R,6S)-2-hydroxy-3-methyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate (PubChem CID 159664388) has the molecular formula C57H94N8O17S and a molecular weight of 1195.48 g/mol. Its IUPAC name is [(3S,4R)-1-[[(4S)-4-[[(2S)-1-[[(2S)-1-[cyanomethyl(ethylsulfonyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-methyl-2-oxohexyl]amino]-5-[(1R,3R,4R)-4-hydroxy-3-methylcyclohexyl]-4-methyl-1-oxopentan-3-yl] (2S)-1-[2-[(3R,6S)-2-hydroxy-3-methyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate.

Molecular Properties

• Compound Name: [(3S,4R)-1-[[(4S)-4-[[(2S)-1-[[(2S)-1-[cyanomethyl(ethylsulfonyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-methyl-2-oxohexyl]amino]-5-[(1R,3R,4R)-4-hydroxy-3-methylcyclohexyl]-4-methyl-1-oxopentan-3-yl] (2S)-1-[2-[(3R,6S)-2-hydroxy-3-methyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
• PubChem CID: 159664388
• Molecular Formula: C57H94N8O17S
• Molecular Weight: 1195.48 g/mol
• Exact Mass: 1194.65
• IUPAC Name: [(3S,4R)-1-[[(4S)-4-[[(2S)-1-[[(2S)-1-[cyanomethyl(ethylsulfonyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-methyl-2-oxohexyl]amino]-5-[(1R,3R,4R)-4-hydroxy-3-methylcyclohexyl]-4-methyl-1-oxopentan-3-yl] (2S)-1-[2-[(3R,6S)-2-hydroxy-3-methyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
• SMILES: CCS(=O)(=O)N(CC#N)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CNC(=O)C[C@H](OC(=O)[C@@H]1CCCCN1C(=O)C(=O)C1(O)O[C@H](CC(=O)NCCNC(=O)OC(C)(C)C)CC[C@H]1C)[C@H](C)C[C@@H]1CC[C@@H](O)[C@H](C)C1)C(C)C
• InChI: InChI=1S/C57H94N8O17S/c1-13-83(78,79)65(25-21-58)52(73)43(26-33(2)3)63-50(71)38(9)62-51(72)42(34(4)5)29-40(66)32-61-48(69)31-46(36(7)28-39-18-20-45(67)35(6)27-39)80-54(75)44-16-14-15-24-64(44)53(74)49(70)57(77)37(8)17-19-41(81-57)30-47(68)59-22-23-60-55(76)82-56(10,11)12/h33-39,41-46,67,77H,13-20,22-32H2,1-12H3,(H,59,68)(H,60,76)(H,61,69)(H,62,72)(H,63,71)/t35-,36-,37-,38+,39-,41+,42+,43+,44+,45-,46+,57?/m1/s1
• InChIKey: PDWGTKWGARWBOR-JQISZPKWSA-N
• XLogP: 2.68
• TPSA: 363.41 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 18
• Rotatable Bonds: 29
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1195.48
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-1-[[(4S)-4-[[(2S)-1-[[(2S)-1-[cyanomethyl(ethylsulfonyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-methyl-2-oxohexyl]amino]-5-[(1R,3R,4R)-4-hydroxy-3-methylcyclohexyl]-4-methyl-1-oxopentan-3-yl] (2S)-1-[2-[(3R,6S)-2-hydroxy-3-methyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate?

The IUPAC name of [(3S,4R)-1-[[(4S)-4-[[(2S)-1-[[(2S)-1-[cyanomethyl(ethylsulfonyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-methyl-2-oxohexyl]amino]-5-[(1R,3R,4R)-4-hydroxy-3-methylcyclohexyl]-4-methyl-1-oxopentan-3-yl] (2S)-1-[2-[(3R,6S)-2-hydroxy-3-methyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate (CID 159664388) is [(3S,4R)-1-[[(4S)-4-[[(2S)-1-[[(2S)-1-[cyanomethyl(ethylsulfonyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-methyl-2-oxohexyl]amino]-5-[(1R,3R,4R)-4-hydroxy-3-methylcyclohexyl]-4-methyl-1-oxopentan-3-yl] (2S)-1-[2-[(3R,6S)-2-hydroxy-3-methyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate.

What is the SMILES notation for [(3S,4R)-1-[[(4S)-4-[[(2S)-1-[[(2S)-1-[cyanomethyl(ethylsulfonyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-methyl-2-oxohexyl]amino]-5-[(1R,3R,4R)-4-hydroxy-3-methylcyclohexyl]-4-methyl-1-oxopentan-3-yl] (2S)-1-[2-[(3R,6S)-2-hydroxy-3-methyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate?

The canonical SMILES for [(3S,4R)-1-[[(4S)-4-[[(2S)-1-[[(2S)-1-[cyanomethyl(ethylsulfonyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-methyl-2-oxohexyl]amino]-5-[(1R,3R,4R)-4-hydroxy-3-methylcyclohexyl]-4-methyl-1-oxopentan-3-yl] (2S)-1-[2-[(3R,6S)-2-hydroxy-3-methyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate is CCS(=O)(=O)N(CC#N)C(=O)[C@H](CC(C)C)NC(=O)[C@H](C)NC(=O)[C@@H](CC(=O)CNC(=O)C[C@H](OC(=O)[C@@H]1CCCCN1C(=O)C(=O)C1(O)O[C@H](CC(=O)NCCNC(=O)OC(C)(C)C)CC[C@H]1C)[C@H](C)C[C@@H]1CC[C@@H](O)[C@H](C)C1)C(C)C.

What is the InChIKey of [(3S,4R)-1-[[(4S)-4-[[(2S)-1-[[(2S)-1-[cyanomethyl(ethylsulfonyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-methyl-2-oxohexyl]amino]-5-[(1R,3R,4R)-4-hydroxy-3-methylcyclohexyl]-4-methyl-1-oxopentan-3-yl] (2S)-1-[2-[(3R,6S)-2-hydroxy-3-methyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate?

The InChIKey is PDWGTKWGARWBOR-JQISZPKWSA-N. The full InChI is InChI=1S/C57H94N8O17S/c1-13-83(78,79)65(25-21-58)52(73)43(26-33(2)3)63-50(71)38(9)62-51(72)42(34(4)5)29-40(66)32-61-48(69)31-46(36(7)28-39-18-20-45(67)35(6)27-39)80-54(75)44-16-14-15-24-64(44)53(74)49(70)57(77)37(8)17-19-41(81-57)30-47(68)59-22-23-60-55(76)82-56(10,11)12/h33-39,41-46,67,77H,13-20,22-32H2,1-12H3,(H,59,68)(H,60,76)(H,61,69)(H,62,72)(H,63,71)/t35-,36-,37-,38+,39-,41+,42+,43+,44+,45-,46+,57?/m1/s1.

What are the key properties of [(3S,4R)-1-[[(4S)-4-[[(2S)-1-[[(2S)-1-[cyanomethyl(ethylsulfonyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-methyl-2-oxohexyl]amino]-5-[(1R,3R,4R)-4-hydroxy-3-methylcyclohexyl]-4-methyl-1-oxopentan-3-yl] (2S)-1-[2-[(3R,6S)-2-hydroxy-3-methyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate?

[(3S,4R)-1-[[(4S)-4-[[(2S)-1-[[(2S)-1-[cyanomethyl(ethylsulfonyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-methyl-2-oxohexyl]amino]-5-[(1R,3R,4R)-4-hydroxy-3-methylcyclohexyl]-4-methyl-1-oxopentan-3-yl] (2S)-1-[2-[(3R,6S)-2-hydroxy-3-methyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate has a molecular weight of 1195.48 g/mol, XLogP of 2.68, 29 rotatable bonds, 7 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R)-1-[[(4S)-4-[[(2S)-1-[[(2S)-1-[cyanomethyl(ethylsulfonyl)amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamoyl]-5-methyl-2-oxohexyl]amino]-5-[(1R,3R,4R)-4-hydroxy-3-methylcyclohexyl]-4-methyl-1-oxopentan-3-yl] (2S)-1-[2-[(3R,6S)-2-hydroxy-3-methyl-6-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-2-oxoethyl]oxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate is sourced from PubChem (CID 159664388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).