2-methylpropyl N-[2-[(2S)-2-[[1-[[2-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(benzenesulfonamidomethyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate

C41H57N7O10S — CID 58606081

About 2-methylpropyl N-[2-[(2S)-2-[[1-[[2-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(benzenesulfonamidomethyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate

2-methylpropyl N-[2-[(2S)-2-[[1-[[2-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(benzenesulfonamidomethyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 58606081) has the molecular formula C41H57N7O10S and a molecular weight of 840.01 g/mol. Its IUPAC name is 2-methylpropyl N-[2-[(2S)-2-[[1-[[2-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(benzenesulfonamidomethyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[2-[(2S)-2-[[1-[[2-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(benzenesulfonamidomethyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• PubChem CID: 58606081
• Molecular Formula: C41H57N7O10S
• Molecular Weight: 840.01 g/mol
• Exact Mass: 839.39
• IUPAC Name: 2-methylpropyl N-[2-[(2S)-2-[[1-[[2-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(benzenesulfonamidomethyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• SMILES: CCCC(NC(=O)[C@@H]1CC(CNS(=O)(=O)c2ccccc2)CN1C(=O)C(NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@@H](C(N)=O)c1ccccc1
• InChI: InChI=1S/C41H57N7O10S/c1-4-14-31(36(50)39(53)43-23-33(49)46-34(37(42)51)28-15-8-5-9-16-28)45-38(52)32-21-27(22-44-59(56,57)30-19-12-7-13-20-30)24-48(32)40(54)35(29-17-10-6-11-18-29)47-41(55)58-25-26(2)3/h5,7-9,12-13,15-16,19-20,26-27,29,31-32,34-35,44H,4,6,10-11,14,17-18,21-25H2,1-3H3,(H2,42,51)(H,43,53)(H,45,52)(H,46,49)(H,47,55)/t27?,31?,32-,34+,35?/m0/s1
• InChIKey: MJYNJTNADXXSTM-YVOWIJCBSA-N
• XLogP: 1.83
• TPSA: 252.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 20
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.01
LogP ≤ 5	1.83
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 2-methylpropyl N-[2-[(2S)-2-[[1-[[2-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(benzenesulfonamidomethyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (CID 58606081) is 2-methylpropyl N-[2-[(2S)-2-[[1-[[2-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(benzenesulfonamidomethyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

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

The canonical SMILES for 2-methylpropyl N-[2-[(2S)-2-[[1-[[2-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(benzenesulfonamidomethyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is CCCC(NC(=O)[C@@H]1CC(CNS(=O)(=O)c2ccccc2)CN1C(=O)C(NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)N[C@@H](C(N)=O)c1ccccc1.

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

The InChIKey is MJYNJTNADXXSTM-YVOWIJCBSA-N. The full InChI is InChI=1S/C41H57N7O10S/c1-4-14-31(36(50)39(53)43-23-33(49)46-34(37(42)51)28-15-8-5-9-16-28)45-38(52)32-21-27(22-44-59(56,57)30-19-12-7-13-20-30)24-48(32)40(54)35(29-17-10-6-11-18-29)47-41(55)58-25-26(2)3/h5,7-9,12-13,15-16,19-20,26-27,29,31-32,34-35,44H,4,6,10-11,14,17-18,21-25H2,1-3H3,(H2,42,51)(H,43,53)(H,45,52)(H,46,49)(H,47,55)/t27?,31?,32-,34+,35?/m0/s1.

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

2-methylpropyl N-[2-[(2S)-2-[[1-[[2-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(benzenesulfonamidomethyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 840.01 g/mol, XLogP of 1.83, 20 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[2-[(2S)-2-[[1-[[2-[[(1R)-2-amino-2-oxo-1-phenylethyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(benzenesulfonamidomethyl)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 58606081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).