(2S)-2-[[4-[(N-(4-ethylphenyl)sulfonylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

C34H36N2O5S2 — CID 57228749

IUPAC(2S)-2-[[4-[(N-(4-ethylphenyl)sulfonylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCc1ccc(S(=O)(=O)N(Cc2ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c3ccccc3C)c2)c2ccccc2)cc1
InChIInChI=1S/C34H36N2O5S2/c1-4-25-14-17-28(18-15-25)43(40,41)36(27-11-6-5-7-12-27)23-26-16-19-30(31(22-26)29-13-9-8-10-24(29)2)33(37)35-32(34(38)39)20-21-42-3/h5-19,22,32H,4,20-21,23H2,1-3H3,(H,35,37)(H,38,39)/t32-/m0/s1
InChIKeyCBDLOJBHNMPCFJ-YTTGMZPUSA-N
MW616.81 g/mol
LogP6.56
Rot. Bonds13

About (2S)-2-[[4-[(N-(4-ethylphenyl)sulfonylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid

(2S)-2-[[4-[(N-(4-ethylphenyl)sulfonylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (PubChem CID 57228749) has the molecular formula C34H36N2O5S2 and a molecular weight of 616.81 g/mol. Its IUPAC name is (2S)-2-[[4-[(N-(4-ethylphenyl)sulfonylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[[4-[(N-(4-ethylphenyl)sulfonylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
PubChem CID57228749
Molecular FormulaC34H36N2O5S2
Molecular Weight616.81 g/mol
Exact Mass616.21
IUPAC Name(2S)-2-[[4-[(N-(4-ethylphenyl)sulfonylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
SMILESCCc1ccc(S(=O)(=O)N(Cc2ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c3ccccc3C)c2)c2ccccc2)cc1
InChIInChI=1S/C34H36N2O5S2/c1-4-25-14-17-28(18-15-25)43(40,41)36(27-11-6-5-7-12-27)23-26-16-19-30(31(22-26)29-13-9-8-10-24(29)2)33(37)35-32(34(38)39)20-21-42-3/h5-19,22,32H,4,20-21,23H2,1-3H3,(H,35,37)(H,38,39)/t32-/m0/s1
InChIKeyCBDLOJBHNMPCFJ-YTTGMZPUSA-N
XLogP6.56
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500616.81
LogP ≤ 56.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-2-[[4-[(N-(4-ethylphenyl)sulfonylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid with MolForge

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Related Compounds

methyl 2-[[2-(2-methylphenyl)-4-[(N-(4-methylphenyl)sulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699925
lithium 2-[[4-[(N-(4-fluorophenyl)sulfonylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699319
lithium 2-[[2-(2-methylphenyl)-4-[(N-(3-nitrophenyl)sulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699659
methyl (2S)-2-[[2-(2-methylphenyl)-4-[(N-thiophen-2-ylsulfonylanilino)methyl]benzoyl]amino]-4-methylsulfanylbutaneperoxoate
CID 91570958
lithium;hydride;2-[[4-[[methyl-(2-methyl-1-phenylpropan-2-yl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173280337
(2S)-2-[[4-[[benzenesulfonyl(3-cyclohexylpropyl)amino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 20698963
lithium;hydride;2-[[2-(2-methylphenyl)-4-(4-phenylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 173281862
lithium;(2S)-2-[[4-[(4-acetyl-N-benzylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid;hydride
CID 173280189
(2S)-2-[[2-(2-methylphenyl)-4-[[pentyl(3-phenylpropyl)amino]methyl]benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 90887372
(2S)-2-[[2-(2-methylphenyl)-4-(3-phenylpropyl)benzoyl]amino]-4-methylsulfanylbutanoic acid
CID 59953453
CID 70226529
CID 70226529
lithium 2-[[4-[[N-[(4-chlorophenyl)methyl]anilino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoate
CID 20699309

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[(N-(4-ethylphenyl)sulfonylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The IUPAC name of (2S)-2-[[4-[(N-(4-ethylphenyl)sulfonylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid (CID 57228749) is (2S)-2-[[4-[(N-(4-ethylphenyl)sulfonylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid.
What is the SMILES notation for (2S)-2-[[4-[(N-(4-ethylphenyl)sulfonylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The canonical SMILES for (2S)-2-[[4-[(N-(4-ethylphenyl)sulfonylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is CCc1ccc(S(=O)(=O)N(Cc2ccc(C(=O)N[C@@H](CCSC)C(=O)O)c(-c3ccccc3C)c2)c2ccccc2)cc1.
What is the InChIKey of (2S)-2-[[4-[(N-(4-ethylphenyl)sulfonylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
The InChIKey is CBDLOJBHNMPCFJ-YTTGMZPUSA-N. The full InChI is InChI=1S/C34H36N2O5S2/c1-4-25-14-17-28(18-15-25)43(40,41)36(27-11-6-5-7-12-27)23-26-16-19-30(31(22-26)29-13-9-8-10-24(29)2)33(37)35-32(34(38)39)20-21-42-3/h5-19,22,32H,4,20-21,23H2,1-3H3,(H,35,37)(H,38,39)/t32-/m0/s1.
What are the key properties of (2S)-2-[[4-[(N-(4-ethylphenyl)sulfonylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid?
(2S)-2-[[4-[(N-(4-ethylphenyl)sulfonylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid has a molecular weight of 616.81 g/mol, XLogP of 6.56, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[4-[(N-(4-ethylphenyl)sulfonylanilino)methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfanylbutanoic acid is sourced from PubChem (CID 57228749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).