tert-butyl N-[(3R)-1-[[4-[(5-chloro-2-ethylsulfonylphenyl)methyl-methylcarbamoyl]-2-cyano-3-(methylideneamino)-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate

C30H35ClF3N5O5S — CID 135158002

About tert-butyl N-[(3R)-1-[[4-[(5-chloro-2-ethylsulfonylphenyl)methyl-methylcarbamoyl]-2-cyano-3-(methylideneamino)-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3R)-1-[[4-[(5-chloro-2-ethylsulfonylphenyl)methyl-methylcarbamoyl]-2-cyano-3-(methylideneamino)-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate (PubChem CID 135158002) has the molecular formula C30H35ClF3N5O5S and a molecular weight of 670.15 g/mol. Its IUPAC name is tert-butyl N-[(3R)-1-[[4-[(5-chloro-2-ethylsulfonylphenyl)methyl-methylcarbamoyl]-2-cyano-3-(methylideneamino)-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(3R)-1-[[4-[(5-chloro-2-ethylsulfonylphenyl)methyl-methylcarbamoyl]-2-cyano-3-(methylideneamino)-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate
• PubChem CID: 135158002
• Molecular Formula: C30H35ClF3N5O5S
• Molecular Weight: 670.15 g/mol
• Exact Mass: 669.20
• IUPAC Name: tert-butyl N-[(3R)-1-[[4-[(5-chloro-2-ethylsulfonylphenyl)methyl-methylcarbamoyl]-2-cyano-3-(methylideneamino)-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate
• SMILES: C=Nc1c(C(=O)N(C)Cc2cc(Cl)ccc2S(=O)(=O)CC)cc(C(F)(F)F)c(CN2CC[C@@H](NC(=O)OC(C)(C)C)C2)c1C#N
• InChI: InChI=1S/C30H35ClF3N5O5S/c1-7-45(42,43)25-9-8-19(31)12-18(25)15-38(6)27(40)21-13-24(30(32,33)34)23(22(14-35)26(21)36-5)17-39-11-10-20(16-39)37-28(41)44-29(2,3)4/h8-9,12-13,20H,5,7,10-11,15-17H2,1-4,6H3,(H,37,41)/t20-/m1/s1
• InChIKey: UTDZPASPTKDPQX-HXUWFJFHSA-N
• XLogP: 5.73
• TPSA: 132.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	670.15
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-1-[[4-[(5-chloro-2-ethylsulfonylphenyl)methyl-methylcarbamoyl]-2-cyano-3-(methylideneamino)-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate?

The IUPAC name of tert-butyl N-[(3R)-1-[[4-[(5-chloro-2-ethylsulfonylphenyl)methyl-methylcarbamoyl]-2-cyano-3-(methylideneamino)-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate (CID 135158002) is tert-butyl N-[(3R)-1-[[4-[(5-chloro-2-ethylsulfonylphenyl)methyl-methylcarbamoyl]-2-cyano-3-(methylideneamino)-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[(3R)-1-[[4-[(5-chloro-2-ethylsulfonylphenyl)methyl-methylcarbamoyl]-2-cyano-3-(methylideneamino)-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate is C=Nc1c(C(=O)N(C)Cc2cc(Cl)ccc2S(=O)(=O)CC)cc(C(F)(F)F)c(CN2CC[C@@H](NC(=O)OC(C)(C)C)C2)c1C#N.

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

The InChIKey is UTDZPASPTKDPQX-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H35ClF3N5O5S/c1-7-45(42,43)25-9-8-19(31)12-18(25)15-38(6)27(40)21-13-24(30(32,33)34)23(22(14-35)26(21)36-5)17-39-11-10-20(16-39)37-28(41)44-29(2,3)4/h8-9,12-13,20H,5,7,10-11,15-17H2,1-4,6H3,(H,37,41)/t20-/m1/s1.

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

tert-butyl N-[(3R)-1-[[4-[(5-chloro-2-ethylsulfonylphenyl)methyl-methylcarbamoyl]-2-cyano-3-(methylideneamino)-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate has a molecular weight of 670.15 g/mol, XLogP of 5.73, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(3R)-1-[[4-[(5-chloro-2-ethylsulfonylphenyl)methyl-methylcarbamoyl]-2-cyano-3-(methylideneamino)-6-(trifluoromethyl)phenyl]methyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 135158002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).