(2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]butanamide

C31H39N3O5S — CID 125085154

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C31H39N3O5S/c1-6-24(4)32-31(36)29(7-2)33(21-25-14-12-11-13-23(25)3)30(35)22-34(40(5,37)38)26-17-19-28(20-18-26)39-27-15-9-8-10-16-27/h8-20,24,29H,6-7,21-22H2,1-5H3,(H,32,36)/t24-,29+/m1/s1
InChIKeyIREBORIIFDJCFN-GIGWZHCTSA-N
MW565.74 g/mol
LogP5.28
Rot. Bonds13

About (2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]butanamide

(2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]butanamide (PubChem CID 125085154) has the molecular formula C31H39N3O5S and a molecular weight of 565.74 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]butanamide
PubChem CID125085154
Molecular FormulaC31H39N3O5S
Molecular Weight565.74 g/mol
Exact Mass565.26
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C31H39N3O5S/c1-6-24(4)32-31(36)29(7-2)33(21-25-14-12-11-13-23(25)3)30(35)22-34(40(5,37)38)26-17-19-28(20-18-26)39-27-15-9-8-10-16-27/h8-20,24,29H,6-7,21-22H2,1-5H3,(H,32,36)/t24-,29+/m1/s1
InChIKeyIREBORIIFDJCFN-GIGWZHCTSA-N
XLogP5.28
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.74
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-butan-2-yl-2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132726518
N-ethyl-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]butanamide
CID 132685846
(2S)-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]-N-propylbutanamide
CID 100546078
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100658417
(2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]butanamide
CID 125104801
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 125105688
2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132680431
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3-chloro-4-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100658604
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100657734
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 125101710
(2R)-2-[benzyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100645039
(2S)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125093696

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]butanamide (CID 125085154) is (2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]butanamide is CC[C@@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(c1ccc(Oc2ccccc2)cc1)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]butanamide?
The InChIKey is IREBORIIFDJCFN-GIGWZHCTSA-N. The full InChI is InChI=1S/C31H39N3O5S/c1-6-24(4)32-31(36)29(7-2)33(21-25-14-12-11-13-23(25)3)30(35)22-34(40(5,37)38)26-17-19-28(20-18-26)39-27-15-9-8-10-16-27/h8-20,24,29H,6-7,21-22H2,1-5H3,(H,32,36)/t24-,29+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]butanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]butanamide has a molecular weight of 565.74 g/mol, XLogP of 5.28, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-butan-2-yl]-2-[(2-methylphenyl)methyl-[2-(N-methylsulfonyl-4-phenoxyanilino)acetyl]amino]butanamide is sourced from PubChem (CID 125085154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).