propan-2-yl N-[1-cyclohexyl-2-oxo-2-[2-[[6,6,6-trifluoro-1-[[2-[[3-(methylamino)-2-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate

C35H49F3N6O8 — CID 143361183

About propan-2-yl N-[1-cyclohexyl-2-oxo-2-[2-[[6,6,6-trifluoro-1-[[2-[[3-(methylamino)-2-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate

propan-2-yl N-[1-cyclohexyl-2-oxo-2-[2-[[6,6,6-trifluoro-1-[[2-[[3-(methylamino)-2-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate (PubChem CID 143361183) has the molecular formula C35H49F3N6O8 and a molecular weight of 738.81 g/mol. Its IUPAC name is propan-2-yl N-[1-cyclohexyl-2-oxo-2-[2-[[6,6,6-trifluoro-1-[[2-[[3-(methylamino)-2-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate.

Molecular Properties

• Compound Name: propan-2-yl N-[1-cyclohexyl-2-oxo-2-[2-[[6,6,6-trifluoro-1-[[2-[[3-(methylamino)-2-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate
• PubChem CID: 143361183
• Molecular Formula: C35H49F3N6O8
• Molecular Weight: 738.81 g/mol
• Exact Mass: 738.36
• IUPAC Name: propan-2-yl N-[1-cyclohexyl-2-oxo-2-[2-[[6,6,6-trifluoro-1-[[2-[[3-(methylamino)-2-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate
• SMILES: CNCC(=O)C(NC(=O)CNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)C1CCCN1C(=O)C(NC(=O)OC(C)C)C1CCCCC1)c1ccccc1
• InChI: InChI=1S/C35H49F3N6O8/c1-21(2)52-34(51)43-29(23-13-8-5-9-14-23)33(50)44-18-10-15-25(44)31(48)41-24(16-17-35(36,37)38)30(47)32(49)40-20-27(46)42-28(26(45)19-39-3)22-11-6-4-7-12-22/h4,6-7,11-12,21,23-25,28-29,39H,5,8-10,13-20H2,1-3H3,(H,40,49)(H,41,48)(H,42,46)(H,43,51)
• InChIKey: HQGUXWNLFLECPE-UHFFFAOYSA-N
• XLogP: 2.22
• TPSA: 192.11 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	738.81
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[1-cyclohexyl-2-oxo-2-[2-[[6,6,6-trifluoro-1-[[2-[[3-(methylamino)-2-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate?

The IUPAC name of propan-2-yl N-[1-cyclohexyl-2-oxo-2-[2-[[6,6,6-trifluoro-1-[[2-[[3-(methylamino)-2-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate (CID 143361183) is propan-2-yl N-[1-cyclohexyl-2-oxo-2-[2-[[6,6,6-trifluoro-1-[[2-[[3-(methylamino)-2-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate.

What is the SMILES notation for propan-2-yl N-[1-cyclohexyl-2-oxo-2-[2-[[6,6,6-trifluoro-1-[[2-[[3-(methylamino)-2-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate?

The canonical SMILES for propan-2-yl N-[1-cyclohexyl-2-oxo-2-[2-[[6,6,6-trifluoro-1-[[2-[[3-(methylamino)-2-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate is CNCC(=O)C(NC(=O)CNC(=O)C(=O)C(CCC(F)(F)F)NC(=O)C1CCCN1C(=O)C(NC(=O)OC(C)C)C1CCCCC1)c1ccccc1.

What is the InChIKey of propan-2-yl N-[1-cyclohexyl-2-oxo-2-[2-[[6,6,6-trifluoro-1-[[2-[[3-(methylamino)-2-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate?

The InChIKey is HQGUXWNLFLECPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49F3N6O8/c1-21(2)52-34(51)43-29(23-13-8-5-9-14-23)33(50)44-18-10-15-25(44)31(48)41-24(16-17-35(36,37)38)30(47)32(49)40-20-27(46)42-28(26(45)19-39-3)22-11-6-4-7-12-22/h4,6-7,11-12,21,23-25,28-29,39H,5,8-10,13-20H2,1-3H3,(H,40,49)(H,41,48)(H,42,46)(H,43,51).

What are the key properties of propan-2-yl N-[1-cyclohexyl-2-oxo-2-[2-[[6,6,6-trifluoro-1-[[2-[[3-(methylamino)-2-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate?

propan-2-yl N-[1-cyclohexyl-2-oxo-2-[2-[[6,6,6-trifluoro-1-[[2-[[3-(methylamino)-2-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate has a molecular weight of 738.81 g/mol, XLogP of 2.22, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl N-[1-cyclohexyl-2-oxo-2-[2-[[6,6,6-trifluoro-1-[[2-[[3-(methylamino)-2-oxo-1-phenylpropyl]amino]-2-oxoethyl]amino]-1,2-dioxohexan-3-yl]carbamoyl]pyrrolidin-1-yl]ethyl]carbamate is sourced from PubChem (CID 143361183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).