tert-butyl N-[[(3S)-1-[[3-amino-2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate

C29H37Cl2F3N4O5S — CID 122504939

About tert-butyl N-[[(3S)-1-[[3-amino-2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate

tert-butyl N-[[(3S)-1-[[3-amino-2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate (PubChem CID 122504939) has the molecular formula C29H37Cl2F3N4O5S and a molecular weight of 681.61 g/mol. Its IUPAC name is tert-butyl N-[[(3S)-1-[[3-amino-2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(3S)-1-[[3-amino-2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate
• PubChem CID: 122504939
• Molecular Formula: C29H37Cl2F3N4O5S
• Molecular Weight: 681.61 g/mol
• Exact Mass: 680.18
• IUPAC Name: tert-butyl N-[[(3S)-1-[[3-amino-2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate
• SMILES: CCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1cc(C(F)(F)F)c(CN2CC[C@H](CN(C)C(=O)OC(C)(C)C)C2)c(Cl)c1N
• InChI: InChI=1S/C29H37Cl2F3N4O5S/c1-6-44(41,42)23-8-7-19(30)11-18(23)13-36-26(39)20-12-22(29(32,33)34)21(24(31)25(20)35)16-38-10-9-17(15-38)14-37(5)27(40)43-28(2,3)4/h7-8,11-12,17H,6,9-10,13-16,35H2,1-5H3,(H,36,39)/t17-/m1/s1
• InChIKey: IQOKEHOWMXIDMP-QGZVFWFLSA-N
• XLogP: 6.01
• TPSA: 122.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.61
LogP ≤ 5	6.01
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-[[(3S)-1-[[3-amino-2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[[(3S)-1-[[3-amino-2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate (CID 122504939) is tert-butyl N-[[(3S)-1-[[3-amino-2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate.

What is the SMILES notation for tert-butyl N-[[(3S)-1-[[3-amino-2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[[(3S)-1-[[3-amino-2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate is CCS(=O)(=O)c1ccc(Cl)cc1CNC(=O)c1cc(C(F)(F)F)c(CN2CC[C@H](CN(C)C(=O)OC(C)(C)C)C2)c(Cl)c1N.

What is the InChIKey of tert-butyl N-[[(3S)-1-[[3-amino-2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate?

The InChIKey is IQOKEHOWMXIDMP-QGZVFWFLSA-N. The full InChI is InChI=1S/C29H37Cl2F3N4O5S/c1-6-44(41,42)23-8-7-19(30)11-18(23)13-36-26(39)20-12-22(29(32,33)34)21(24(31)25(20)35)16-38-10-9-17(15-38)14-37(5)27(40)43-28(2,3)4/h7-8,11-12,17H,6,9-10,13-16,35H2,1-5H3,(H,36,39)/t17-/m1/s1.

What are the key properties of tert-butyl N-[[(3S)-1-[[3-amino-2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate?

tert-butyl N-[[(3S)-1-[[3-amino-2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate has a molecular weight of 681.61 g/mol, XLogP of 6.01, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(3S)-1-[[3-amino-2-chloro-4-[(5-chloro-2-ethylsulfonylphenyl)methylcarbamoyl]-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]methyl]-N-methylcarbamate is sourced from PubChem (CID 122504939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).