benzyl N-[(2R,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;(2R,5S)-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxo-N-[(2R)-5-oxo-1-[(1S)-2-oxocyclohexyl]pentan-2-yl]-5-[(2-phenylacetyl)amino]hexanamide;(2R,5S)-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxo-N-[(E,2S)-5-oxo-1-[(1S)-2-oxocyclohexyl]pent-3-en-2-yl]-5-[(2-phenylacetyl)amino]hexanamide

C115H138N6O16 — CID 162233769

About benzyl N-[(2R,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;(2R,5S)-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxo-N-[(2R)-5-oxo-1-[(1S)-2-oxocyclohexyl]pentan-2-yl]-5-[(2-phenylacetyl)amino]hexanamide;(2R,5S)-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxo-N-[(E,2S)-5-oxo-1-[(1S)-2-oxocyclohexyl]pent-3-en-2-yl]-5-[(2-phenylacetyl)amino]hexanamide

benzyl N-[(2R,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;(2R,5S)-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxo-N-[(2R)-5-oxo-1-[(1S)-2-oxocyclohexyl]pentan-2-yl]-5-[(2-phenylacetyl)amino]hexanamide;(2R,5S)-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxo-N-[(E,2S)-5-oxo-1-[(1S)-2-oxocyclohexyl]pent-3-en-2-yl]-5-[(2-phenylacetyl)amino]hexanamide (PubChem CID 162233769) has the molecular formula C115H138N6O16 and a molecular weight of 1860.39 g/mol. Its IUPAC name is benzyl N-[(2R,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;(2R,5S)-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxo-N-[(2R)-5-oxo-1-[(1S)-2-oxocyclohexyl]pentan-2-yl]-5-[(2-phenylacetyl)amino]hexanamide;(2R,5S)-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxo-N-[(E,2S)-5-oxo-1-[(1S)-2-oxocyclohexyl]pent-3-en-2-yl]-5-[(2-phenylacetyl)amino]hexanamide.

Molecular Properties

• Compound Name: benzyl N-[(2R,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;(2R,5S)-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxo-N-[(2R)-5-oxo-1-[(1S)-2-oxocyclohexyl]pentan-2-yl]-5-[(2-phenylacetyl)amino]hexanamide;(2R,5S)-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxo-N-[(E,2S)-5-oxo-1-[(1S)-2-oxocyclohexyl]pent-3-en-2-yl]-5-[(2-phenylacetyl)amino]hexanamide
• PubChem CID: 162233769
• Molecular Formula: C115H138N6O16
• Molecular Weight: 1860.39 g/mol
• Exact Mass: 1859.02
• IUPAC Name: benzyl N-[(2R,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;(2R,5S)-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxo-N-[(2R)-5-oxo-1-[(1S)-2-oxocyclohexyl]pentan-2-yl]-5-[(2-phenylacetyl)amino]hexanamide;(2R,5S)-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxo-N-[(E,2S)-5-oxo-1-[(1S)-2-oxocyclohexyl]pent-3-en-2-yl]-5-[(2-phenylacetyl)amino]hexanamide
• SMILES: 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.CC(C)C[C@H](CC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)Cc1ccccc1)C(=O)N[C@H](/C=C/C=O)C[C@@H]1CCCCC1=O.CC(C)C[C@H](CC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)Cc1ccccc1)C(=O)N[C@H](CCC=O)C[C@@H]1CCCCC1=O
• InChI: InChI=1S/C39H48N2O5.C39H46N2O5.C37H44N2O6/c2*1-27(2)22-32(39(46)40-33(18-11-21-42)24-31-15-7-9-20-36(31)43)26-37(44)35(41-38(45)23-28-12-4-3-5-13-28)25-30-17-10-16-29-14-6-8-19-34(29)30;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/h3-6,8,10,12-14,16-17,19,21,27,31-33,35H,7,9,11,15,18,20,22-26H2,1-2H3,(H,40,46)(H,41,45);3-6,8,10-14,16-19,21,27,31-33,35H,7,9,15,20,22-26H2,1-2H3,(H,40,46)(H,41,45);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)/b;18-11+;/t2*31-,32+,33+,35-;29-,30+,31-,33+/m000/s1
• InChIKey: ZVUGZXWFKVUXNC-OYRVODFCSA-N
• XLogP: 18.60
• TPSA: 337.46 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 48
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1860.39
LogP ≤ 5	18.60
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2R,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;(2R,5S)-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxo-N-[(2R)-5-oxo-1-[(1S)-2-oxocyclohexyl]pentan-2-yl]-5-[(2-phenylacetyl)amino]hexanamide;(2R,5S)-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxo-N-[(E,2S)-5-oxo-1-[(1S)-2-oxocyclohexyl]pent-3-en-2-yl]-5-[(2-phenylacetyl)amino]hexanamide?

The IUPAC name of benzyl N-[(2R,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;(2R,5S)-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxo-N-[(2R)-5-oxo-1-[(1S)-2-oxocyclohexyl]pentan-2-yl]-5-[(2-phenylacetyl)amino]hexanamide;(2R,5S)-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxo-N-[(E,2S)-5-oxo-1-[(1S)-2-oxocyclohexyl]pent-3-en-2-yl]-5-[(2-phenylacetyl)amino]hexanamide (CID 162233769) is benzyl N-[(2R,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;(2R,5S)-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxo-N-[(2R)-5-oxo-1-[(1S)-2-oxocyclohexyl]pentan-2-yl]-5-[(2-phenylacetyl)amino]hexanamide;(2R,5S)-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxo-N-[(E,2S)-5-oxo-1-[(1S)-2-oxocyclohexyl]pent-3-en-2-yl]-5-[(2-phenylacetyl)amino]hexanamide.

What is the SMILES notation for benzyl N-[(2R,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;(2R,5S)-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxo-N-[(2R)-5-oxo-1-[(1S)-2-oxocyclohexyl]pentan-2-yl]-5-[(2-phenylacetyl)amino]hexanamide;(2R,5S)-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxo-N-[(E,2S)-5-oxo-1-[(1S)-2-oxocyclohexyl]pent-3-en-2-yl]-5-[(2-phenylacetyl)amino]hexanamide?

The canonical SMILES for benzyl N-[(2R,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;(2R,5S)-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxo-N-[(2R)-5-oxo-1-[(1S)-2-oxocyclohexyl]pentan-2-yl]-5-[(2-phenylacetyl)amino]hexanamide;(2R,5S)-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxo-N-[(E,2S)-5-oxo-1-[(1S)-2-oxocyclohexyl]pent-3-en-2-yl]-5-[(2-phenylacetyl)amino]hexanamide is 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.CC(C)C[C@H](CC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)Cc1ccccc1)C(=O)N[C@H](/C=C/C=O)C[C@@H]1CCCCC1=O.CC(C)C[C@H](CC(=O)[C@H](Cc1cccc2ccccc12)NC(=O)Cc1ccccc1)C(=O)N[C@H](CCC=O)C[C@@H]1CCCCC1=O.

What is the InChIKey of benzyl N-[(2R,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;(2R,5S)-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxo-N-[(2R)-5-oxo-1-[(1S)-2-oxocyclohexyl]pentan-2-yl]-5-[(2-phenylacetyl)amino]hexanamide;(2R,5S)-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxo-N-[(E,2S)-5-oxo-1-[(1S)-2-oxocyclohexyl]pent-3-en-2-yl]-5-[(2-phenylacetyl)amino]hexanamide?

The InChIKey is ZVUGZXWFKVUXNC-OYRVODFCSA-N. The full InChI is InChI=1S/C39H48N2O5.C39H46N2O5.C37H44N2O6/c2*1-27(2)22-32(39(46)40-33(18-11-21-42)24-31-15-7-9-20-36(31)43)26-37(44)35(41-38(45)23-28-12-4-3-5-13-28)25-30-17-10-16-29-14-6-8-19-34(29)30;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/h3-6,8,10,12-14,16-17,19,21,27,31-33,35H,7,9,11,15,18,20,22-26H2,1-2H3,(H,40,46)(H,41,45);3-6,8,10-14,16-19,21,27,31-33,35H,7,9,15,20,22-26H2,1-2H3,(H,40,46)(H,41,45);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)/b;18-11+;/t2*31-,32+,33+,35-;29-,30+,31-,33+/m000/s1.

What are the key properties of benzyl N-[(2R,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;(2R,5S)-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxo-N-[(2R)-5-oxo-1-[(1S)-2-oxocyclohexyl]pentan-2-yl]-5-[(2-phenylacetyl)amino]hexanamide;(2R,5S)-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxo-N-[(E,2S)-5-oxo-1-[(1S)-2-oxocyclohexyl]pent-3-en-2-yl]-5-[(2-phenylacetyl)amino]hexanamide?

benzyl N-[(2R,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;(2R,5S)-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxo-N-[(2R)-5-oxo-1-[(1S)-2-oxocyclohexyl]pentan-2-yl]-5-[(2-phenylacetyl)amino]hexanamide;(2R,5S)-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxo-N-[(E,2S)-5-oxo-1-[(1S)-2-oxocyclohexyl]pent-3-en-2-yl]-5-[(2-phenylacetyl)amino]hexanamide has a molecular weight of 1860.39 g/mol, XLogP of 18.60, 48 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2R,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;(2R,5S)-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxo-N-[(2R)-5-oxo-1-[(1S)-2-oxocyclohexyl]pentan-2-yl]-5-[(2-phenylacetyl)amino]hexanamide;(2R,5S)-2-(2-methylpropyl)-6-naphthalen-1-yl-4-oxo-N-[(E,2S)-5-oxo-1-[(1S)-2-oxocyclohexyl]pent-3-en-2-yl]-5-[(2-phenylacetyl)amino]hexanamide is sourced from PubChem (CID 162233769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).