(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide

C26H37N3O4S — CID 125098400

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O
InChIInChI=1S/C26H37N3O4S/c1-8-20(4)27-26(31)22(6)28(16-23-14-12-18(2)13-15-23)25(30)17-29(34(7,32)33)24-11-9-10-19(3)21(24)5/h9-15,20,22H,8,16-17H2,1-7H3,(H,27,31)/t20-,22+/m1/s1
InChIKeySEZIAJVDMNLMJG-IRLDBZIGSA-N
MW487.67 g/mol
LogP3.71
Rot. Bonds10

About (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide (PubChem CID 125098400) has the molecular formula C26H37N3O4S and a molecular weight of 487.67 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
PubChem CID125098400
Molecular FormulaC26H37N3O4S
Molecular Weight487.67 g/mol
Exact Mass487.25
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O
InChIInChI=1S/C26H37N3O4S/c1-8-20(4)27-26(31)22(6)28(16-23-14-12-18(2)13-15-23)25(30)17-29(34(7,32)33)24-11-9-10-19(3)21(24)5/h9-15,20,22H,8,16-17H2,1-7H3,(H,27,31)/t20-,22+/m1/s1
InChIKeySEZIAJVDMNLMJG-IRLDBZIGSA-N
XLogP3.71
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.67
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100614615
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2,3-dimethyl-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 125081201
(2R)-2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100544983
(2S)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide
CID 125072703
(2R)-N-[(2R)-butan-2-yl]-2-[(4-methylphenyl)methyl-[2-[methylsulfonyl(naphthalen-1-yl)amino]acetyl]amino]propanamide
CID 100544440
(2S)-2-[[2-(2-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125105437
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-chloro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 100543899
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125104949
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100603540
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125098261
N-butan-2-yl-2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132745476
(2S)-2-[benzyl-[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125067824

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide (CID 125098400) is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide is CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(C)cc1)C(=O)CN(c1cccc(C)c1C)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
The InChIKey is SEZIAJVDMNLMJG-IRLDBZIGSA-N. The full InChI is InChI=1S/C26H37N3O4S/c1-8-20(4)27-26(31)22(6)28(16-23-14-12-18(2)13-15-23)25(30)17-29(34(7,32)33)24-11-9-10-19(3)21(24)5/h9-15,20,22H,8,16-17H2,1-7H3,(H,27,31)/t20-,22+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide has a molecular weight of 487.67 g/mol, XLogP of 3.71, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 125098400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).