2-methylpropyl N-[1-cyclohexyl-2-[2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate

C36H54N6O9 — CID 21016791

About 2-methylpropyl N-[1-cyclohexyl-2-[2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate

2-methylpropyl N-[1-cyclohexyl-2-[2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 21016791) has the molecular formula C36H54N6O9 and a molecular weight of 714.86 g/mol. Its IUPAC name is 2-methylpropyl N-[1-cyclohexyl-2-[2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[1-cyclohexyl-2-[2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 21016791
• Molecular Formula: C36H54N6O9
• Molecular Weight: 714.86 g/mol
• Exact Mass: 714.40
• IUPAC Name: 2-methylpropyl N-[1-cyclohexyl-2-[2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: CCCC(NC(=O)C1CC(O)CN1C(=O)C(NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C36H54N6O9/c1-6-13-26(31(45)33(47)37-19-28(44)39-29(34(48)41(4)5)23-14-9-7-10-15-23)38-32(46)27-18-25(43)20-42(27)35(49)30(24-16-11-8-12-17-24)40-36(50)51-21-22(2)3/h7,9-10,14-15,22,24-27,29-30,43H,6,8,11-13,16-21H2,1-5H3,(H,37,47)(H,38,46)(H,39,44)(H,40,50)
• InChIKey: SWLZLJJGGJGRKK-UHFFFAOYSA-N
• XLogP: 1.20
• TPSA: 203.55 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 16
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	714.86
LogP ≤ 5	1.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl N-[1-cyclohexyl-2-[2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of 2-methylpropyl N-[1-cyclohexyl-2-[2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 21016791) is 2-methylpropyl N-[1-cyclohexyl-2-[2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate.

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

The canonical SMILES for 2-methylpropyl N-[1-cyclohexyl-2-[2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate is CCCC(NC(=O)C1CC(O)CN1C(=O)C(NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(=O)N(C)C)c1ccccc1.

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

The InChIKey is SWLZLJJGGJGRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H54N6O9/c1-6-13-26(31(45)33(47)37-19-28(44)39-29(34(48)41(4)5)23-14-9-7-10-15-23)38-32(46)27-18-25(43)20-42(27)35(49)30(24-16-11-8-12-17-24)40-36(50)51-21-22(2)3/h7,9-10,14-15,22,24-27,29-30,43H,6,8,11-13,16-21H2,1-5H3,(H,37,47)(H,38,46)(H,39,44)(H,40,50).

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

2-methylpropyl N-[1-cyclohexyl-2-[2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 714.86 g/mol, XLogP of 1.20, 16 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[1-cyclohexyl-2-[2-[[1-[[2-[[2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-hydroxypyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 21016791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).