2-[4-[[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]carbamoyl]-N-(3,5-dicyclopropylphenyl)anilino]acetic acid

C32H33N3O5S — CID 156578460

IUPAC2-[4-[[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]carbamoyl]-N-(3,5-dicyclopropylphenyl)anilino]acetic acid
SMILESCCS(=O)(=O)c1ccc([C@H](CC#N)NC(=O)c2ccc(N(CC(=O)O)c3cc(C4CC4)cc(C4CC4)c3)cc2)cc1
InChIInChI=1S/C32H33N3O5S/c1-2-41(39,40)29-13-9-23(10-14-29)30(15-16-33)34-32(38)24-7-11-27(12-8-24)35(20-31(36)37)28-18-25(21-3-4-21)17-26(19-28)22-5-6-22/h7-14,17-19,21-22,30H,2-6,15,20H2,1H3,(H,34,38)(H,36,37)/t30-/m0/s1
InChIKeyFAETVWLIFANDND-PMERELPUSA-N
MW571.70 g/mol
LogP5.84
Rot. Bonds12

About 2-[4-[[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]carbamoyl]-N-(3,5-dicyclopropylphenyl)anilino]acetic acid

2-[4-[[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]carbamoyl]-N-(3,5-dicyclopropylphenyl)anilino]acetic acid (PubChem CID 156578460) has the molecular formula C32H33N3O5S and a molecular weight of 571.70 g/mol. Its IUPAC name is 2-[4-[[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]carbamoyl]-N-(3,5-dicyclopropylphenyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[4-[[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]carbamoyl]-N-(3,5-dicyclopropylphenyl)anilino]acetic acid
PubChem CID156578460
Molecular FormulaC32H33N3O5S
Molecular Weight571.70 g/mol
Exact Mass571.21
IUPAC Name2-[4-[[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]carbamoyl]-N-(3,5-dicyclopropylphenyl)anilino]acetic acid
SMILESCCS(=O)(=O)c1ccc([C@H](CC#N)NC(=O)c2ccc(N(CC(=O)O)c3cc(C4CC4)cc(C4CC4)c3)cc2)cc1
InChIInChI=1S/C32H33N3O5S/c1-2-41(39,40)29-13-9-23(10-14-29)30(15-16-33)34-32(38)24-7-11-27(12-8-24)35(20-31(36)37)28-18-25(21-3-4-21)17-26(19-28)22-5-6-22/h7-14,17-19,21-22,30H,2-6,15,20H2,1H3,(H,34,38)(H,36,37)/t30-/m0/s1
InChIKeyFAETVWLIFANDND-PMERELPUSA-N
XLogP5.84
TPSA127.57 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.70
LogP ≤ 55.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[3,5-dicyclopropyl-N-[2-(dimethylamino)ethyl]anilino]benzamide
CID 156578327
N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-1-(3,5-dicyclopropylphenyl)indole-5-carboxamide
CID 175161810
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-1-(3,5-dicyclopropylphenyl)-2,3-dihydroindole-5-carboxamide
CID 156571495
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5S)-2-(difluoromethoxymethyl)-5-phenylpiperidin-1-yl]benzamide
CID 156774147
(5S)-1-[4-[[(1R)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]carbamoyl]phenyl]-N,N-dimethyl-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxamide
CID 156774061
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-(2,6-dicyclopropyl-4-pyridinyl)-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 156571568
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5R)-5-(2,2-difluoro-1,3-benzodioxol-5-yl)-2-(difluoromethoxymethyl)piperidin-1-yl]benzamide
CID 156774060
N-[2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2R,5S)-2-(cyclopropylmethoxymethyl)-5-[4-(trifluoromethyl)phenyl]piperidin-1-yl]benzamide
CID 166644108
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-7-carboxamide
CID 156571473
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[2-(difluoromethoxymethyl)-4-phenoxypyrrol-1-yl]benzamide
CID 175821517
N-[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]-4-[(2S,5R)-2-(difluoromethoxymethyl)-5-(4-fluorophenyl)-1,3-thiazinan-3-yl]benzamide
CID 166650401
(2S)-1-[4-[[(1R)-1-(4-ethylsulfonylphenyl)-2-hydroxyethyl]carbamoyl]phenyl]-5-[4-(trifluoromethyl)phenyl]piperidine-2-carboxylic acid
CID 146298119

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]carbamoyl]-N-(3,5-dicyclopropylphenyl)anilino]acetic acid?
The IUPAC name of 2-[4-[[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]carbamoyl]-N-(3,5-dicyclopropylphenyl)anilino]acetic acid (CID 156578460) is 2-[4-[[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]carbamoyl]-N-(3,5-dicyclopropylphenyl)anilino]acetic acid.
What is the SMILES notation for 2-[4-[[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]carbamoyl]-N-(3,5-dicyclopropylphenyl)anilino]acetic acid?
The canonical SMILES for 2-[4-[[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]carbamoyl]-N-(3,5-dicyclopropylphenyl)anilino]acetic acid is CCS(=O)(=O)c1ccc([C@H](CC#N)NC(=O)c2ccc(N(CC(=O)O)c3cc(C4CC4)cc(C4CC4)c3)cc2)cc1.
What is the InChIKey of 2-[4-[[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]carbamoyl]-N-(3,5-dicyclopropylphenyl)anilino]acetic acid?
The InChIKey is FAETVWLIFANDND-PMERELPUSA-N. The full InChI is InChI=1S/C32H33N3O5S/c1-2-41(39,40)29-13-9-23(10-14-29)30(15-16-33)34-32(38)24-7-11-27(12-8-24)35(20-31(36)37)28-18-25(21-3-4-21)17-26(19-28)22-5-6-22/h7-14,17-19,21-22,30H,2-6,15,20H2,1H3,(H,34,38)(H,36,37)/t30-/m0/s1.
What are the key properties of 2-[4-[[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]carbamoyl]-N-(3,5-dicyclopropylphenyl)anilino]acetic acid?
2-[4-[[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]carbamoyl]-N-(3,5-dicyclopropylphenyl)anilino]acetic acid has a molecular weight of 571.70 g/mol, XLogP of 5.84, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(1S)-2-cyano-1-(4-ethylsulfonylphenyl)ethyl]carbamoyl]-N-(3,5-dicyclopropylphenyl)anilino]acetic acid is sourced from PubChem (CID 156578460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).