2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate

C39H60N6O8 — CID 58604881

About 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate

2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 58604881) has the molecular formula C39H60N6O8 and a molecular weight of 740.94 g/mol. Its IUPAC name is 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 58604881
• Molecular Formula: C39H60N6O8
• Molecular Weight: 740.94 g/mol
• Exact Mass: 740.45
• IUPAC Name: 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: CC(C)COC(=O)N[C@H](C(=O)N1CC(C)(C)C[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1)C1CCCCC1
• InChI: InChI=1S/C39H60N6O8/c1-24(2)19-28(33(47)35(49)40-21-30(46)42-31(36(50)44(7)8)26-15-11-9-12-16-26)41-34(48)29-20-39(5,6)23-45(29)37(51)32(27-17-13-10-14-18-27)43-38(52)53-22-25(3)4/h9,11-12,15-16,24-25,27-29,31-32H,10,13-14,17-23H2,1-8H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52)/t28-,29-,31-,32-/m0/s1
• InChIKey: UHWXNXAFUISQDU-ATVIEFTBSA-N
• XLogP: 3.11
• TPSA: 183.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	740.94
LogP ≤ 5	3.11
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 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 58604881) is 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

The canonical SMILES for 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate is CC(C)COC(=O)N[C@H](C(=O)N1CC(C)(C)C[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1)C1CCCCC1.

What is the InChIKey of 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

The InChIKey is UHWXNXAFUISQDU-ATVIEFTBSA-N. The full InChI is InChI=1S/C39H60N6O8/c1-24(2)19-28(33(47)35(49)40-21-30(46)42-31(36(50)44(7)8)26-15-11-9-12-16-26)41-34(48)29-20-39(5,6)23-45(29)37(51)32(27-17-13-10-14-18-27)43-38(52)53-22-25(3)4/h9,11-12,15-16,24-25,27-29,31-32H,10,13-14,17-23H2,1-8H3,(H,40,49)(H,41,48)(H,42,46)(H,43,52)/t28-,29-,31-,32-/m0/s1.

What are the key properties of 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 740.94 g/mol, XLogP of 3.11, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S)-2-[[(3S)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-5-methyl-1,2-dioxohexan-3-yl]carbamoyl]-4,4-dimethylpyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 58604881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).