tert-butyl N-[(3R)-1-[[5-amino-4-[(5-chloro-2-ethylsulfonylphenyl)-methylcarbamoyl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate

C27H34ClF3N4O5S — CID 122504899

About tert-butyl N-[(3R)-1-[[5-amino-4-[(5-chloro-2-ethylsulfonylphenyl)-methylcarbamoyl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[[5-amino-4-[(5-chloro-2-ethylsulfonylphenyl)-methylcarbamoyl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate (PubChem CID 122504899) has the molecular formula C27H34ClF3N4O5S and a molecular weight of 619.11 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[[5-amino-4-[(5-chloro-2-ethylsulfonylphenyl)-methylcarbamoyl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[[5-amino-4-[(5-chloro-2-ethylsulfonylphenyl)-methylcarbamoyl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate
• PubChem CID: 122504899
• Molecular Formula: C27H34ClF3N4O5S
• Molecular Weight: 619.11 g/mol
• Exact Mass: 618.19
• IUPAC Name: tert-butyl N-[(3R)-1-[[5-amino-4-[(5-chloro-2-ethylsulfonylphenyl)-methylcarbamoyl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate
• SMILES: CCS(=O)(=O)c1ccc(Cl)cc1N(C)C(=O)c1cc(C(F)(F)F)c(CN2CC[C@@H](NC(=O)OC(C)(C)C)C2)cc1N
• InChI: InChI=1S/C27H34ClF3N4O5S/c1-6-41(38,39)23-8-7-17(28)12-22(23)34(5)24(36)19-13-20(27(29,30)31)16(11-21(19)32)14-35-10-9-18(15-35)33-25(37)40-26(2,3)4/h7-8,11-13,18H,6,9-10,14-15,32H2,1-5H3,(H,33,37)/t18-/m1/s1
• InChIKey: TVDCBJXKDMMGNZ-GOSISDBHSA-N
• XLogP: 5.11
• TPSA: 122.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.11
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[[5-amino-4-[(5-chloro-2-ethylsulfonylphenyl)-methylcarbamoyl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[[5-amino-4-[(5-chloro-2-ethylsulfonylphenyl)-methylcarbamoyl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate (CID 122504899) is tert-butyl N-[(3R)-1-[[5-amino-4-[(5-chloro-2-ethylsulfonylphenyl)-methylcarbamoyl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(3R)-1-[[5-amino-4-[(5-chloro-2-ethylsulfonylphenyl)-methylcarbamoyl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate?

The canonical SMILES for tert-butyl N-[(3R)-1-[[5-amino-4-[(5-chloro-2-ethylsulfonylphenyl)-methylcarbamoyl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate is CCS(=O)(=O)c1ccc(Cl)cc1N(C)C(=O)c1cc(C(F)(F)F)c(CN2CC[C@@H](NC(=O)OC(C)(C)C)C2)cc1N.

What is the InChIKey of tert-butyl N-[(3R)-1-[[5-amino-4-[(5-chloro-2-ethylsulfonylphenyl)-methylcarbamoyl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate?

The InChIKey is TVDCBJXKDMMGNZ-GOSISDBHSA-N. The full InChI is InChI=1S/C27H34ClF3N4O5S/c1-6-41(38,39)23-8-7-17(28)12-22(23)34(5)24(36)19-13-20(27(29,30)31)16(11-21(19)32)14-35-10-9-18(15-35)33-25(37)40-26(2,3)4/h7-8,11-13,18H,6,9-10,14-15,32H2,1-5H3,(H,33,37)/t18-/m1/s1.

What are the key properties of tert-butyl N-[(3R)-1-[[5-amino-4-[(5-chloro-2-ethylsulfonylphenyl)-methylcarbamoyl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate?

tert-butyl N-[(3R)-1-[[5-amino-4-[(5-chloro-2-ethylsulfonylphenyl)-methylcarbamoyl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate has a molecular weight of 619.11 g/mol, XLogP of 5.11, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[[5-amino-4-[(5-chloro-2-ethylsulfonylphenyl)-methylcarbamoyl]-2-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 122504899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).