(2R)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide

C31H38ClN3O5S — CID 125112848

IUPAC(2R)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)N[C@H](C)CC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H38ClN3O5S/c1-6-23(4)33-31(37)24(5)34(20-25-11-10-12-26(32)19-25)30(36)21-35(28-13-8-9-14-29(28)40-7-2)41(38,39)27-17-15-22(3)16-18-27/h8-19,23-24H,6-7,20-21H2,1-5H3,(H,33,37)/t23-,24-/m1/s1
InChIKeyZQLFJSIXALKHDC-DNQXCXABSA-N
MW600.18 g/mol
LogP5.57
Rot. Bonds13

About (2R)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide

(2R)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (PubChem CID 125112848) has the molecular formula C31H38ClN3O5S and a molecular weight of 600.18 g/mol. Its IUPAC name is (2R)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
PubChem CID125112848
Molecular FormulaC31H38ClN3O5S
Molecular Weight600.18 g/mol
Exact Mass599.22
IUPAC Name(2R)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)N[C@H](C)CC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H38ClN3O5S/c1-6-23(4)33-31(37)24(5)34(20-25-11-10-12-26(32)19-25)30(36)21-35(28-13-8-9-14-29(28)40-7-2)41(38,39)27-17-15-22(3)16-18-27/h8-19,23-24H,6-7,20-21H2,1-5H3,(H,33,37)/t23-,24-/m1/s1
InChIKeyZQLFJSIXALKHDC-DNQXCXABSA-N
XLogP5.57
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.18
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125086832
(2S)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125111980
2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 133201369
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 133153764
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125069166
(2R)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 125108877
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide
CID 125099220
2-[(3-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 133201361
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100542528
N-butan-2-yl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide
CID 133225651
2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132693516
2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 133225623

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (CID 125112848) is (2R)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for (2R)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for (2R)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is CCOc1ccccc1N(CC(=O)N(Cc1cccc(Cl)c1)[C@H](C)C(=O)N[C@H](C)CC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The InChIKey is ZQLFJSIXALKHDC-DNQXCXABSA-N. The full InChI is InChI=1S/C31H38ClN3O5S/c1-6-23(4)33-31(37)24(5)34(20-25-11-10-12-26(32)19-25)30(36)21-35(28-13-8-9-14-29(28)40-7-2)41(38,39)27-17-15-22(3)16-18-27/h8-19,23-24H,6-7,20-21H2,1-5H3,(H,33,37)/t23-,24-/m1/s1.
What are the key properties of (2R)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
(2R)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide has a molecular weight of 600.18 g/mol, XLogP of 5.57, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 125112848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).