bis(benzyl N-[(2S,5R)-5-[[(2S)-1-cyano-1-hydroxy-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-7-methyl-1-naphthalen-1-yl-3-oxooctan-2-yl]carbamate);benzyl N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]octan-2-yl]carbamate

C113H134N8O18 — CID 158494901

About bis(benzyl N-[(2S,5R)-5-[[(2S)-1-cyano-1-hydroxy-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-7-methyl-1-naphthalen-1-yl-3-oxooctan-2-yl]carbamate);benzyl N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]octan-2-yl]carbamate

bis(benzyl N-[(2S,5R)-5-[[(2S)-1-cyano-1-hydroxy-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-7-methyl-1-naphthalen-1-yl-3-oxooctan-2-yl]carbamate);benzyl N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]octan-2-yl]carbamate (PubChem CID 158494901) has the molecular formula C113H134N8O18 and a molecular weight of 1892.35 g/mol. Its IUPAC name is bis(benzyl N-[(2S,5R)-5-[[(2S)-1-cyano-1-hydroxy-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-7-methyl-1-naphthalen-1-yl-3-oxooctan-2-yl]carbamate);benzyl N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]octan-2-yl]carbamate.

Molecular Properties

• Compound Name: bis(benzyl N-[(2S,5R)-5-[[(2S)-1-cyano-1-hydroxy-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-7-methyl-1-naphthalen-1-yl-3-oxooctan-2-yl]carbamate);benzyl N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]octan-2-yl]carbamate
• PubChem CID: 158494901
• Molecular Formula: C113H134N8O18
• Molecular Weight: 1892.35 g/mol
• Exact Mass: 1890.98
• IUPAC Name: bis(benzyl N-[(2S,5R)-5-[[(2S)-1-cyano-1-hydroxy-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-7-methyl-1-naphthalen-1-yl-3-oxooctan-2-yl]carbamate);benzyl N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]octan-2-yl]carbamate
• SMILES: CC(C)C[C@H](CC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCCCC1=O)C(O)C#N.CC(C)C[C@H](CC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCCCC1=O)C(O)C#N.CC(C)C[C@H](CC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCCCC1=O
• InChI: InChI=1S/2C38H45N3O6.C37H44N2O6/c2*1-25(2)19-30(37(45)40-33(36(44)23-39)21-29-14-7-9-18-34(29)42)22-35(43)32(41-38(46)47-24-26-11-4-3-5-12-26)20-28-16-10-15-27-13-6-8-17-31(27)28;1-25(2)19-30(36(43)38-31(23-40)20-29-14-7-9-18-34(29)41)22-35(42)33(39-37(44)45-24-26-11-4-3-5-12-26)21-28-16-10-15-27-13-6-8-17-32(27)28/h2*3-6,8,10-13,15-17,25,29-30,32-33,36,44H,7,9,14,18-22,24H2,1-2H3,(H,40,45)(H,41,46);3-6,8,10-13,15-17,23,25,29-31,33H,7,9,14,18-22,24H2,1-2H3,(H,38,43)(H,39,44)/t2*29-,30+,32-,33-,36?;29-,30+,31-,33-/m000/s1
• InChIKey: HJDQUWWLZWSCDN-RAGZBPKBSA-N
• XLogP: 17.77
• TPSA: 409.82 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 20
• Rotatable Bonds: 45
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1892.35
LogP ≤ 5	17.77
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'cyanohydrins', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(benzyl N-[(2S,5R)-5-[[(2S)-1-cyano-1-hydroxy-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-7-methyl-1-naphthalen-1-yl-3-oxooctan-2-yl]carbamate);benzyl N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]octan-2-yl]carbamate?

The IUPAC name of bis(benzyl N-[(2S,5R)-5-[[(2S)-1-cyano-1-hydroxy-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-7-methyl-1-naphthalen-1-yl-3-oxooctan-2-yl]carbamate);benzyl N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]octan-2-yl]carbamate (CID 158494901) is bis(benzyl N-[(2S,5R)-5-[[(2S)-1-cyano-1-hydroxy-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-7-methyl-1-naphthalen-1-yl-3-oxooctan-2-yl]carbamate);benzyl N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]octan-2-yl]carbamate.

What is the SMILES notation for bis(benzyl N-[(2S,5R)-5-[[(2S)-1-cyano-1-hydroxy-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-7-methyl-1-naphthalen-1-yl-3-oxooctan-2-yl]carbamate);benzyl N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]octan-2-yl]carbamate?

The canonical SMILES for bis(benzyl N-[(2S,5R)-5-[[(2S)-1-cyano-1-hydroxy-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-7-methyl-1-naphthalen-1-yl-3-oxooctan-2-yl]carbamate);benzyl N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]octan-2-yl]carbamate is CC(C)C[C@H](CC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCCCC1=O)C(O)C#N.CC(C)C[C@H](CC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@@H](C[C@@H]1CCCCC1=O)C(O)C#N.CC(C)C[C@H](CC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)OCc1ccccc1)C(=O)N[C@H](C=O)C[C@@H]1CCCCC1=O.

What is the InChIKey of bis(benzyl N-[(2S,5R)-5-[[(2S)-1-cyano-1-hydroxy-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-7-methyl-1-naphthalen-1-yl-3-oxooctan-2-yl]carbamate);benzyl N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]octan-2-yl]carbamate?

The InChIKey is HJDQUWWLZWSCDN-RAGZBPKBSA-N. The full InChI is InChI=1S/2C38H45N3O6.C37H44N2O6/c2*1-25(2)19-30(37(45)40-33(36(44)23-39)21-29-14-7-9-18-34(29)42)22-35(43)32(41-38(46)47-24-26-11-4-3-5-12-26)20-28-16-10-15-27-13-6-8-17-31(27)28;1-25(2)19-30(36(43)38-31(23-40)20-29-14-7-9-18-34(29)41)22-35(42)33(39-37(44)45-24-26-11-4-3-5-12-26)21-28-16-10-15-27-13-6-8-17-32(27)28/h2*3-6,8,10-13,15-17,25,29-30,32-33,36,44H,7,9,14,18-22,24H2,1-2H3,(H,40,45)(H,41,46);3-6,8,10-13,15-17,23,25,29-31,33H,7,9,14,18-22,24H2,1-2H3,(H,38,43)(H,39,44)/t2*29-,30+,32-,33-,36?;29-,30+,31-,33-/m000/s1.

What are the key properties of bis(benzyl N-[(2S,5R)-5-[[(2S)-1-cyano-1-hydroxy-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-7-methyl-1-naphthalen-1-yl-3-oxooctan-2-yl]carbamate);benzyl N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]octan-2-yl]carbamate?

bis(benzyl N-[(2S,5R)-5-[[(2S)-1-cyano-1-hydroxy-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-7-methyl-1-naphthalen-1-yl-3-oxooctan-2-yl]carbamate);benzyl N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]octan-2-yl]carbamate has a molecular weight of 1892.35 g/mol, XLogP of 17.77, 45 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis(benzyl N-[(2S,5R)-5-[[(2S)-1-cyano-1-hydroxy-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]-7-methyl-1-naphthalen-1-yl-3-oxooctan-2-yl]carbamate);benzyl N-[(2S,5R)-7-methyl-1-naphthalen-1-yl-3-oxo-5-[[(2S)-1-oxo-3-[(1S)-2-oxocyclohexyl]propan-2-yl]carbamoyl]octan-2-yl]carbamate is sourced from PubChem (CID 158494901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).