(2S)-2-[benzyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide

C36H41N3O5S — CID 125093160

IUPAC(2S)-2-[benzyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
SMILESCC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C36H41N3O5S/c1-5-28(3)37-36(41)33(24-29-14-8-6-9-15-29)38(25-30-16-10-7-11-17-30)35(40)26-39(32-18-12-13-19-34(32)44-4)45(42,43)31-22-20-27(2)21-23-31/h6-23,28,33H,5,24-26H2,1-4H3,(H,37,41)/t28-,33-/m0/s1
InChIKeyBADRNJRLNYTJFY-UVMMSNCQSA-N
MW627.81 g/mol
LogP5.75
Rot. Bonds14

About (2S)-2-[benzyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide

(2S)-2-[benzyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide (PubChem CID 125093160) has the molecular formula C36H41N3O5S and a molecular weight of 627.81 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
PubChem CID125093160
Molecular FormulaC36H41N3O5S
Molecular Weight627.81 g/mol
Exact Mass627.28
IUPAC Name(2S)-2-[benzyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
SMILESCC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C36H41N3O5S/c1-5-28(3)37-36(41)33(24-29-14-8-6-9-15-29)38(25-30-16-10-7-11-17-30)35(40)26-39(32-18-12-13-19-34(32)44-4)45(42,43)31-22-20-27(2)21-23-31/h6-23,28,33H,5,24-26H2,1-4H3,(H,37,41)/t28-,33-/m0/s1
InChIKeyBADRNJRLNYTJFY-UVMMSNCQSA-N
XLogP5.75
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500627.81
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[benzyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100646572
(2S)-2-[benzyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 125098901
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125094760
(2R)-2-[benzyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125065762
N-butan-2-yl-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133153545
(2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125095387
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125108349
(2S)-N-[(2R)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125112642
2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133227784
(2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125107343
N-butan-2-yl-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133227819
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-benzylamino]-N-[(2S)-butan-2-yl]butanamide
CID 100643302

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[benzyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide (CID 125093160) is (2S)-2-[benzyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[benzyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[benzyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide is CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccccc1)C(=O)CN(c1ccccc1OC)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S)-2-[benzyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide?
The InChIKey is BADRNJRLNYTJFY-UVMMSNCQSA-N. The full InChI is InChI=1S/C36H41N3O5S/c1-5-28(3)37-36(41)33(24-29-14-8-6-9-15-29)38(25-30-16-10-7-11-17-30)35(40)26-39(32-18-12-13-19-34(32)44-4)45(42,43)31-22-20-27(2)21-23-31/h6-23,28,33H,5,24-26H2,1-4H3,(H,37,41)/t28-,33-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide?
(2S)-2-[benzyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide has a molecular weight of 627.81 g/mol, XLogP of 5.75, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 125093160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).