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

C42H58N8O11S — CID 21016842

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

2-methylpropyl N-[2-[4-[(4-acetamidophenyl)sulfonylamino]-2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 21016842) has the molecular formula C42H58N8O11S and a molecular weight of 883.04 g/mol. Its IUPAC name is 2-methylpropyl N-[2-[4-[(4-acetamidophenyl)sulfonylamino]-2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[2-[4-[(4-acetamidophenyl)sulfonylamino]-2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• PubChem CID: 21016842
• Molecular Formula: C42H58N8O11S
• Molecular Weight: 883.04 g/mol
• Exact Mass: 882.39
• IUPAC Name: 2-methylpropyl N-[2-[4-[(4-acetamidophenyl)sulfonylamino]-2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• SMILES: CCCC(NC(=O)C1CC(NS(=O)(=O)c2ccc(NC(C)=O)cc2)CN1C(=O)C(NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(N)=O)c1ccccc1
• InChI: InChI=1S/C42H58N8O11S/c1-5-12-32(37(53)40(56)44-22-34(52)47-35(38(43)54)27-13-8-6-9-14-27)46-39(55)33-21-30(49-62(59,60)31-19-17-29(18-20-31)45-26(4)51)23-50(33)41(57)36(28-15-10-7-11-16-28)48-42(58)61-24-25(2)3/h6,8-9,13-14,17-20,25,28,30,32-33,35-36,49H,5,7,10-12,15-16,21-24H2,1-4H3,(H2,43,54)(H,44,56)(H,45,51)(H,46,55)(H,47,52)(H,48,58)
• InChIKey: ZKZONRHYDRTNKS-UHFFFAOYSA-N
• XLogP: 1.54
• TPSA: 281.37 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 20
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	883.04
LogP ≤ 5	1.54
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

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-[4-[(4-acetamidophenyl)sulfonylamino]-2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The IUPAC name of 2-methylpropyl N-[2-[4-[(4-acetamidophenyl)sulfonylamino]-2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (CID 21016842) is 2-methylpropyl N-[2-[4-[(4-acetamidophenyl)sulfonylamino]-2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

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

The canonical SMILES for 2-methylpropyl N-[2-[4-[(4-acetamidophenyl)sulfonylamino]-2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is CCCC(NC(=O)C1CC(NS(=O)(=O)c2ccc(NC(C)=O)cc2)CN1C(=O)C(NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(N)=O)c1ccccc1.

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

The InChIKey is ZKZONRHYDRTNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H58N8O11S/c1-5-12-32(37(53)40(56)44-22-34(52)47-35(38(43)54)27-13-8-6-9-14-27)46-39(55)33-21-30(49-62(59,60)31-19-17-29(18-20-31)45-26(4)51)23-50(33)41(57)36(28-15-10-7-11-16-28)48-42(58)61-24-25(2)3/h6,8-9,13-14,17-20,25,28,30,32-33,35-36,49H,5,7,10-12,15-16,21-24H2,1-4H3,(H2,43,54)(H,44,56)(H,45,51)(H,46,55)(H,47,52)(H,48,58).

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

2-methylpropyl N-[2-[4-[(4-acetamidophenyl)sulfonylamino]-2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 883.04 g/mol, XLogP of 1.54, 20 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[2-[4-[(4-acetamidophenyl)sulfonylamino]-2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 21016842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).