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

C44H57N7O10S — CID 21016835

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

2-methylpropyl N-[2-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(naphthalen-1-ylsulfonylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (PubChem CID 21016835) has the molecular formula C44H57N7O10S and a molecular weight of 876.05 g/mol. Its IUPAC name is 2-methylpropyl N-[2-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(naphthalen-1-ylsulfonylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[2-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(naphthalen-1-ylsulfonylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• PubChem CID: 21016835
• Molecular Formula: C44H57N7O10S
• Molecular Weight: 876.05 g/mol
• Exact Mass: 875.39
• IUPAC Name: 2-methylpropyl N-[2-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(naphthalen-1-ylsulfonylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate
• SMILES: CCCC(NC(=O)C1CC(NS(=O)(=O)c2cccc3ccccc23)CN1C(=O)C(NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(N)=O)c1ccccc1
• InChI: InChI=1S/C44H57N7O10S/c1-4-14-33(39(53)42(56)46-24-36(52)48-37(40(45)54)29-16-7-5-8-17-29)47-41(55)34-23-31(50-62(59,60)35-22-13-20-28-15-11-12-21-32(28)35)25-51(34)43(57)38(30-18-9-6-10-19-30)49-44(58)61-26-27(2)3/h5,7-8,11-13,15-17,20-22,27,30-31,33-34,37-38,50H,4,6,9-10,14,18-19,23-26H2,1-3H3,(H2,45,54)(H,46,56)(H,47,55)(H,48,52)(H,49,58)
• InChIKey: OSMZHQMGTBNHQX-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 252.27 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	876.05
LogP ≤ 5	2.73
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-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(naphthalen-1-ylsulfonylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The IUPAC name of 2-methylpropyl N-[2-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(naphthalen-1-ylsulfonylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate (CID 21016835) is 2-methylpropyl N-[2-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(naphthalen-1-ylsulfonylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate.

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

The canonical SMILES for 2-methylpropyl N-[2-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(naphthalen-1-ylsulfonylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is CCCC(NC(=O)C1CC(NS(=O)(=O)c2cccc3ccccc23)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-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(naphthalen-1-ylsulfonylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate?

The InChIKey is OSMZHQMGTBNHQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H57N7O10S/c1-4-14-33(39(53)42(56)46-24-36(52)48-37(40(45)54)29-16-7-5-8-17-29)47-41(55)34-23-31(50-62(59,60)35-22-13-20-28-15-11-12-21-32(28)35)25-51(34)43(57)38(30-18-9-6-10-19-30)49-44(58)61-26-27(2)3/h5,7-8,11-13,15-17,20-22,27,30-31,33-34,37-38,50H,4,6,9-10,14,18-19,23-26H2,1-3H3,(H2,45,54)(H,46,56)(H,47,55)(H,48,52)(H,49,58).

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

2-methylpropyl N-[2-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(naphthalen-1-ylsulfonylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate has a molecular weight of 876.05 g/mol, XLogP of 2.73, 19 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[2-[2-[[1-[[2-[(2-amino-2-oxo-1-phenylethyl)amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]-4-(naphthalen-1-ylsulfonylamino)pyrrolidin-1-yl]-1-cyclohexyl-2-oxoethyl]carbamate is sourced from PubChem (CID 21016835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).