tert-butyl N-[1-cyclohexyl-2-[7-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6-azatricyclo[3.2.1.02,4]octan-6-yl]-2-oxoethyl]carbamate

C39H56N6O8 — CID 59115475

About tert-butyl N-[1-cyclohexyl-2-[7-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6-azatricyclo[3.2.1.02,4]octan-6-yl]-2-oxoethyl]carbamate

tert-butyl N-[1-cyclohexyl-2-[7-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6-azatricyclo[3.2.1.02,4]octan-6-yl]-2-oxoethyl]carbamate (PubChem CID 59115475) has the molecular formula C39H56N6O8 and a molecular weight of 736.91 g/mol. Its IUPAC name is tert-butyl N-[1-cyclohexyl-2-[7-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6-azatricyclo[3.2.1.02,4]octan-6-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-cyclohexyl-2-[7-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6-azatricyclo[3.2.1.02,4]octan-6-yl]-2-oxoethyl]carbamate
• PubChem CID: 59115475
• Molecular Formula: C39H56N6O8
• Molecular Weight: 736.91 g/mol
• Exact Mass: 736.42
• IUPAC Name: tert-butyl N-[1-cyclohexyl-2-[7-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6-azatricyclo[3.2.1.02,4]octan-6-yl]-2-oxoethyl]carbamate
• SMILES: CCCC(NC(=O)C1C2CC(C3CC32)N1C(=O)C(NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C39H56N6O8/c1-7-14-27(33(47)35(49)40-21-29(46)42-30(36(50)44(5)6)22-15-10-8-11-16-22)41-34(48)32-26-20-28(25-19-24(25)26)45(32)37(51)31(23-17-12-9-13-18-23)43-38(52)53-39(2,3)4/h8,10-11,15-16,23-28,30-32H,7,9,12-14,17-21H2,1-6H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52)
• InChIKey: JJTWRZJWNFFTIW-UHFFFAOYSA-N
• XLogP: 2.61
• TPSA: 183.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	736.91
LogP ≤ 5	2.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-cyclohexyl-2-[7-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6-azatricyclo[3.2.1.02,4]octan-6-yl]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[1-cyclohexyl-2-[7-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6-azatricyclo[3.2.1.02,4]octan-6-yl]-2-oxoethyl]carbamate (CID 59115475) is tert-butyl N-[1-cyclohexyl-2-[7-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6-azatricyclo[3.2.1.02,4]octan-6-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[1-cyclohexyl-2-[7-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6-azatricyclo[3.2.1.02,4]octan-6-yl]-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[1-cyclohexyl-2-[7-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6-azatricyclo[3.2.1.02,4]octan-6-yl]-2-oxoethyl]carbamate is CCCC(NC(=O)C1C2CC(C3CC32)N1C(=O)C(NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1.

What is the InChIKey of tert-butyl N-[1-cyclohexyl-2-[7-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6-azatricyclo[3.2.1.02,4]octan-6-yl]-2-oxoethyl]carbamate?

The InChIKey is JJTWRZJWNFFTIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H56N6O8/c1-7-14-27(33(47)35(49)40-21-29(46)42-30(36(50)44(5)6)22-15-10-8-11-16-22)41-34(48)32-26-20-28(25-19-24(25)26)45(32)37(51)31(23-17-12-9-13-18-23)43-38(52)53-39(2,3)4/h8,10-11,15-16,23-28,30-32H,7,9,12-14,17-21H2,1-6H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52).

What are the key properties of tert-butyl N-[1-cyclohexyl-2-[7-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6-azatricyclo[3.2.1.02,4]octan-6-yl]-2-oxoethyl]carbamate?

tert-butyl N-[1-cyclohexyl-2-[7-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6-azatricyclo[3.2.1.02,4]octan-6-yl]-2-oxoethyl]carbamate has a molecular weight of 736.91 g/mol, XLogP of 2.61, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-cyclohexyl-2-[7-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-6-azatricyclo[3.2.1.02,4]octan-6-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 59115475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).