(2R)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide

C31H38ClN3O5S — CID 125108877

IUPAC(2R)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)N[C@@H](C)CC)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H38ClN3O5S/c1-6-23(4)33-31(37)24(5)34(20-25-9-8-10-26(32)19-25)30(36)21-35(27-13-11-22(3)12-14-27)41(38,39)29-17-15-28(16-18-29)40-7-2/h8-19,23-24H,6-7,20-21H2,1-5H3,(H,33,37)/t23-,24+/m0/s1
InChIKeyQAHDMYOVFGDEKB-BJKOFHAPSA-N
MW600.18 g/mol
LogP5.57
Rot. Bonds13

About (2R)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide

(2R)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide (PubChem CID 125108877) has the molecular formula C31H38ClN3O5S and a molecular weight of 600.18 g/mol. Its IUPAC name is (2R)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
PubChem CID125108877
Molecular FormulaC31H38ClN3O5S
Molecular Weight600.18 g/mol
Exact Mass599.22
IUPAC Name(2R)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)N[C@@H](C)CC)c2ccc(C)cc2)cc1
InChIInChI=1S/C31H38ClN3O5S/c1-6-23(4)33-31(37)24(5)34(20-25-9-8-10-26(32)19-25)30(36)21-35(27-13-11-22(3)12-14-27)41(38,39)29-17-15-28(16-18-29)40-7-2/h8-19,23-24H,6-7,20-21H2,1-5H3,(H,33,37)/t23-,24+/m0/s1
InChIKeyQAHDMYOVFGDEKB-BJKOFHAPSA-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

N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide
CID 133225723
N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 133225724
(2S)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125099240
N-butan-2-yl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]propanamide
CID 133225651
N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
CID 133225648
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125096818
(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 125089009
(2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 125089008
(2R)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]propanamide
CID 125108503
N-tert-butyl-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 133153832
N-butan-2-yl-2-[(3-chlorophenyl)methyl-[2-(3,4-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 133225808
(2R)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125112848

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide?
The IUPAC name of (2R)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide (CID 125108877) is (2R)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide.
What is the SMILES notation for (2R)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide?
The canonical SMILES for (2R)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide is CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(Cl)c2)[C@H](C)C(=O)N[C@@H](C)CC)c2ccc(C)cc2)cc1.
What is the InChIKey of (2R)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide?
The InChIKey is QAHDMYOVFGDEKB-BJKOFHAPSA-N. The full InChI is InChI=1S/C31H38ClN3O5S/c1-6-23(4)33-31(37)24(5)34(20-25-9-8-10-26(32)19-25)30(36)21-35(27-13-11-22(3)12-14-27)41(38,39)29-17-15-28(16-18-29)40-7-2/h8-19,23-24H,6-7,20-21H2,1-5H3,(H,33,37)/t23-,24+/m0/s1.
What are the key properties of (2R)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide?
(2R)-N-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)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-[(2S)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 125108877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).