tert-butyl N-[1-cyclohexyl-2-[2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-2,4,4-trimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate

C39H60N6O8 — CID 58908657

About tert-butyl N-[1-cyclohexyl-2-[2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-2,4,4-trimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate

tert-butyl N-[1-cyclohexyl-2-[2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-2,4,4-trimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 58908657) has the molecular formula C39H60N6O8 and a molecular weight of 740.94 g/mol. Its IUPAC name is tert-butyl N-[1-cyclohexyl-2-[2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-2,4,4-trimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[1-cyclohexyl-2-[2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-2,4,4-trimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 58908657
• Molecular Formula: C39H60N6O8
• Molecular Weight: 740.94 g/mol
• Exact Mass: 740.45
• IUPAC Name: tert-butyl N-[1-cyclohexyl-2-[2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-2,4,4-trimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: CCCC(NC(=O)C1(C)CC(C)(C)CN1C(=O)C(NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C39H60N6O8/c1-10-17-27(31(47)32(48)40-22-28(46)42-29(33(49)44(8)9)25-18-13-11-14-19-25)41-35(51)39(7)23-38(5,6)24-45(39)34(50)30(26-20-15-12-16-21-26)43-36(52)53-37(2,3)4/h11,13-14,18-19,26-27,29-30H,10,12,15-17,20-24H2,1-9H3,(H,40,48)(H,41,51)(H,42,46)(H,43,52)/t27?,29-,30?,39?/m0/s1
• InChIKey: CTRSSPKKMABLAN-QRLVGGGUSA-N
• XLogP: 3.39
• 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	740.94
LogP ≤ 5	3.39
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-[2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-2,4,4-trimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[1-cyclohexyl-2-[2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-2,4,4-trimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 58908657) is tert-butyl N-[1-cyclohexyl-2-[2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-2,4,4-trimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate.

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

The canonical SMILES for tert-butyl N-[1-cyclohexyl-2-[2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-2,4,4-trimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate is CCCC(NC(=O)C1(C)CC(C)(C)CN1C(=O)C(NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.

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

The InChIKey is CTRSSPKKMABLAN-QRLVGGGUSA-N. The full InChI is InChI=1S/C39H60N6O8/c1-10-17-27(31(47)32(48)40-22-28(46)42-29(33(49)44(8)9)25-18-13-11-14-19-25)41-35(51)39(7)23-38(5,6)24-45(39)34(50)30(26-20-15-12-16-21-26)43-36(52)53-37(2,3)4/h11,13-14,18-19,26-27,29-30H,10,12,15-17,20-24H2,1-9H3,(H,40,48)(H,41,51)(H,42,46)(H,43,52)/t27?,29-,30?,39?/m0/s1.

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

tert-butyl N-[1-cyclohexyl-2-[2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-2,4,4-trimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 740.94 g/mol, XLogP of 3.39, 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-[2-[[1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-2,4,4-trimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 58908657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).