tert-butyl N-[1-[(7S)-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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

C37H54N6O8 — CID 58705790

About tert-butyl N-[1-[(7S)-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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate

tert-butyl N-[1-[(7S)-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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (PubChem CID 58705790) has the molecular formula C37H54N6O8 and a molecular weight of 710.87 g/mol. Its IUPAC name is tert-butyl N-[1-[(7S)-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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-[(7S)-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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 58705790
• Molecular Formula: C37H54N6O8
• Molecular Weight: 710.87 g/mol
• Exact Mass: 710.40
• IUPAC Name: tert-butyl N-[1-[(7S)-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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
• SMILES: CCCC(NC(=O)[C@@H]1C2CC(C3CC32)N1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C37H54N6O8/c1-10-14-24(29(45)32(47)38-19-26(44)40-27(33(48)42(8)9)20-15-12-11-13-16-20)39-31(46)28-23-18-25(22-17-21(22)23)43(28)34(49)30(36(2,3)4)41-35(50)51-37(5,6)7/h11-13,15-16,21-25,27-28,30H,10,14,17-19H2,1-9H3,(H,38,47)(H,39,46)(H,40,44)(H,41,50)/t21?,22?,23?,24?,25?,27?,28-,30?/m0/s1
• InChIKey: ZNCZPXQSLMZWLT-NPZIDWFBSA-N
• XLogP: 2.08
• TPSA: 183.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	710.87
LogP ≤ 5	2.08
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-[(7S)-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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[1-[(7S)-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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate (CID 58705790) is tert-butyl N-[1-[(7S)-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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[1-[(7S)-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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[1-[(7S)-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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is CCCC(NC(=O)[C@@H]1C2CC(C3CC32)N1C(=O)C(NC(=O)OC(C)(C)C)C(C)(C)C)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1.

What is the InChIKey of tert-butyl N-[1-[(7S)-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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

The InChIKey is ZNCZPXQSLMZWLT-NPZIDWFBSA-N. The full InChI is InChI=1S/C37H54N6O8/c1-10-14-24(29(45)32(47)38-19-26(44)40-27(33(48)42(8)9)20-15-12-11-13-16-20)39-31(46)28-23-18-25(22-17-21(22)23)43(28)34(49)30(36(2,3)4)41-35(50)51-37(5,6)7/h11-13,15-16,21-25,27-28,30H,10,14,17-19H2,1-9H3,(H,38,47)(H,39,46)(H,40,44)(H,41,50)/t21?,22?,23?,24?,25?,27?,28-,30?/m0/s1.

What are the key properties of tert-butyl N-[1-[(7S)-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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate?

tert-butyl N-[1-[(7S)-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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate has a molecular weight of 710.87 g/mol, XLogP of 2.08, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[1-[(7S)-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]-3,3-dimethyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 58705790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).