2-methylpropyl N-[1-cyclohexyl-2-[2-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate

C36H51N5O8 — CID 21016746

About 2-methylpropyl N-[1-cyclohexyl-2-[2-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate

2-methylpropyl N-[1-cyclohexyl-2-[2-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate (PubChem CID 21016746) has the molecular formula C36H51N5O8 and a molecular weight of 681.83 g/mol. Its IUPAC name is 2-methylpropyl N-[1-cyclohexyl-2-[2-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: 2-methylpropyl N-[1-cyclohexyl-2-[2-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
• PubChem CID: 21016746
• Molecular Formula: C36H51N5O8
• Molecular Weight: 681.83 g/mol
• Exact Mass: 681.37
• IUPAC Name: 2-methylpropyl N-[1-cyclohexyl-2-[2-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate
• SMILES: CCCC(NC(=O)C1C2CC2CN1C(=O)C(NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(C)=O)c1ccccc1
• InChI: InChI=1S/C36H51N5O8/c1-5-12-27(32(44)34(46)37-18-28(43)39-29(22(4)42)23-13-8-6-9-14-23)38-33(45)31-26-17-25(26)19-41(31)35(47)30(24-15-10-7-11-16-24)40-36(48)49-20-21(2)3/h6,8-9,13-14,21,24-27,29-31H,5,7,10-12,15-20H2,1-4H3,(H,37,46)(H,38,45)(H,39,43)(H,40,48)
• InChIKey: XYFDAUYLSIMCPZ-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 180.08 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	681.83
LogP ≤ 5	2.58
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-[1-cyclohexyl-2-[2-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?

The IUPAC name of 2-methylpropyl N-[1-cyclohexyl-2-[2-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate (CID 21016746) is 2-methylpropyl N-[1-cyclohexyl-2-[2-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate.

What is the SMILES notation for 2-methylpropyl N-[1-cyclohexyl-2-[2-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?

The canonical SMILES for 2-methylpropyl N-[1-cyclohexyl-2-[2-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate is CCCC(NC(=O)C1C2CC2CN1C(=O)C(NC(=O)OCC(C)C)C1CCCCC1)C(=O)C(=O)NCC(=O)NC(C(C)=O)c1ccccc1.

What is the InChIKey of 2-methylpropyl N-[1-cyclohexyl-2-[2-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?

The InChIKey is XYFDAUYLSIMCPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51N5O8/c1-5-12-27(32(44)34(46)37-18-28(43)39-29(22(4)42)23-13-8-6-9-14-23)38-33(45)31-26-17-25(26)19-41(31)35(47)30(24-15-10-7-11-16-24)40-36(48)49-20-21(2)3/h6,8-9,13-14,21,24-27,29-31H,5,7,10-12,15-20H2,1-4H3,(H,37,46)(H,38,45)(H,39,43)(H,40,48).

What are the key properties of 2-methylpropyl N-[1-cyclohexyl-2-[2-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate?

2-methylpropyl N-[1-cyclohexyl-2-[2-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate has a molecular weight of 681.83 g/mol, XLogP of 2.58, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-methylpropyl N-[1-cyclohexyl-2-[2-[[1,2-dioxo-1-[[2-oxo-2-[(2-oxo-1-phenylpropyl)amino]ethyl]amino]hexan-3-yl]carbamoyl]-3-azabicyclo[3.1.0]hexan-3-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 21016746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).