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

C42H58N6O8 — CID 58705718

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

2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S,3S)-2-[[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-phenylpyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 58705718) has the molecular formula C42H58N6O8 and a molecular weight of 774.96 g/mol. Its IUPAC name is 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S,3S)-2-[[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-phenylpyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S,3S)-2-[[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-phenylpyrrolidin-1-yl]-2-oxoethyl]carbamate
• PubChem CID: 58705718
• Molecular Formula: C42H58N6O8
• Molecular Weight: 774.96 g/mol
• Exact Mass: 774.43
• IUPAC Name: 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S,3S)-2-[[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-phenylpyrrolidin-1-yl]-2-oxoethyl]carbamate
• SMILES: CCC[C@@H](NC(=O)[C@@H]1[C@H](c2ccccc2)CCN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1
• InChI: InChI=1S/C42H58N6O8/c1-6-16-32(37(50)39(52)43-25-33(49)45-34(40(53)47(4)5)29-19-12-8-13-20-29)44-38(51)36-31(28-17-10-7-11-18-28)23-24-48(36)41(54)35(30-21-14-9-15-22-30)46-42(55)56-26-27(2)3/h7-8,10-13,17-20,27,30-32,34-36H,6,9,14-16,21-26H2,1-5H3,(H,43,52)(H,44,51)(H,45,49)(H,46,55)/t31-,32+,34-,35-,36-/m0/s1
• InChIKey: UUQJGZVNWXJHOQ-JJWULZOGSA-N
• XLogP: 3.62
• TPSA: 183.32 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	774.96
LogP ≤ 5	3.62
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,3S)-2-[[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-phenylpyrrolidin-1-yl]-2-oxoethyl]carbamate?

The IUPAC name of 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S,3S)-2-[[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-phenylpyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 58705718) is 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S,3S)-2-[[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-phenylpyrrolidin-1-yl]-2-oxoethyl]carbamate.

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

The canonical SMILES for 2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S,3S)-2-[[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-phenylpyrrolidin-1-yl]-2-oxoethyl]carbamate is CCC[C@@H](NC(=O)[C@@H]1[C@H](c2ccccc2)CCN1C(=O)[C@@H](NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@H](C(=O)N(C)C)c1ccccc1.

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

The InChIKey is UUQJGZVNWXJHOQ-JJWULZOGSA-N. The full InChI is InChI=1S/C42H58N6O8/c1-6-16-32(37(50)39(52)43-25-33(49)45-34(40(53)47(4)5)29-19-12-8-13-20-29)44-38(51)36-31(28-17-10-7-11-18-28)23-24-48(36)41(54)35(30-21-14-9-15-22-30)46-42(55)56-26-27(2)3/h7-8,10-13,17-20,27,30-32,34-36H,6,9,14-16,21-26H2,1-5H3,(H,43,52)(H,44,51)(H,45,49)(H,46,55)/t31-,32+,34-,35-,36-/m0/s1.

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

2-methylpropyl N-[(1S)-1-cyclohexyl-2-[(2S,3S)-2-[[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-phenylpyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 774.96 g/mol, XLogP of 3.62, 17 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,3S)-2-[[(3R)-1-[[2-[[(1S)-2-(dimethylamino)-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-3-phenylpyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 58705718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).