tert-butyl N-[2-[2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-4-[(4-ethylphenyl)sulfonylamino]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate

C32H49N5O8S — CID 21017656

About tert-butyl N-[2-[2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-4-[(4-ethylphenyl)sulfonylamino]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate

tert-butyl N-[2-[2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-4-[(4-ethylphenyl)sulfonylamino]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 21017656) has the molecular formula C32H49N5O8S and a molecular weight of 663.84 g/mol. Its IUPAC name is tert-butyl N-[2-[2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-4-[(4-ethylphenyl)sulfonylamino]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-4-[(4-ethylphenyl)sulfonylamino]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• PubChem CID: 21017656
• Molecular Formula: C32H49N5O8S
• Molecular Weight: 663.84 g/mol
• Exact Mass: 663.33
• IUPAC Name: tert-butyl N-[2-[2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-4-[(4-ethylphenyl)sulfonylamino]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• SMILES: CCCC(NC(=O)C1CC(NS(=O)(=O)c2ccc(CC)cc2)CN1C(=O)C(NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(N)=O
• InChI: InChI=1S/C32H49N5O8S/c1-6-11-24(27(38)28(33)39)34-29(40)25-18-22(36-46(43,44)23-16-14-20(7-2)15-17-23)19-37(25)30(41)26(21-12-9-8-10-13-21)35-31(42)45-32(3,4)5/h14-17,21-22,24-26,36H,6-13,18-19H2,1-5H3,(H2,33,39)(H,34,40)(H,35,42)
• InChIKey: CUUHMDOYXBHRSK-UHFFFAOYSA-N
• XLogP: 2.31
• TPSA: 194.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	663.84
LogP ≤ 5	2.31
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 tert-butyl N-[2-[2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-4-[(4-ethylphenyl)sulfonylamino]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-4-[(4-ethylphenyl)sulfonylamino]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (CID 21017656) is tert-butyl N-[2-[2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-4-[(4-ethylphenyl)sulfonylamino]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-4-[(4-ethylphenyl)sulfonylamino]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-4-[(4-ethylphenyl)sulfonylamino]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is CCCC(NC(=O)C1CC(NS(=O)(=O)c2ccc(CC)cc2)CN1C(=O)C(NC(=O)OC(C)(C)C)C1CCCCC1)C(=O)C(N)=O.

What is the InChIKey of tert-butyl N-[2-[2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-4-[(4-ethylphenyl)sulfonylamino]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The InChIKey is CUUHMDOYXBHRSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H49N5O8S/c1-6-11-24(27(38)28(33)39)34-29(40)25-18-22(36-46(43,44)23-16-14-20(7-2)15-17-23)19-37(25)30(41)26(21-12-9-8-10-13-21)35-31(42)45-32(3,4)5/h14-17,21-22,24-26,36H,6-13,18-19H2,1-5H3,(H2,33,39)(H,34,40)(H,35,42).

What are the key properties of tert-butyl N-[2-[2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-4-[(4-ethylphenyl)sulfonylamino]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

tert-butyl N-[2-[2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-4-[(4-ethylphenyl)sulfonylamino]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 663.84 g/mol, XLogP of 2.31, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[2-[(1-amino-1,2-dioxohexan-3-yl)carbamoyl]-4-[(4-ethylphenyl)sulfonylamino]pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 21017656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).