(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide

C32H41N3O4S — CID 125103741

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O
InChIInChI=1S/C32H41N3O4S/c1-7-26(5)33-32(37)30(20-27-13-9-8-10-14-27)34(21-28-15-11-12-23(2)18-28)31(36)22-35(40(6,38)39)29-19-24(3)16-17-25(29)4/h8-19,26,30H,7,20-22H2,1-6H3,(H,33,37)/t26-,30+/m1/s1
InChIKeyJMRBSLZIQWMKBU-VIZCGCQYSA-N
MW563.76 g/mol
LogP4.93
Rot. Bonds12

About (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 125103741) has the molecular formula C32H41N3O4S and a molecular weight of 563.76 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
PubChem CID125103741
Molecular FormulaC32H41N3O4S
Molecular Weight563.76 g/mol
Exact Mass563.28
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
SMILESCC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O
InChIInChI=1S/C32H41N3O4S/c1-7-26(5)33-32(37)30(20-27-13-9-8-10-14-27)34(21-28-15-11-12-23(2)18-28)31(36)22-35(40(6,38)39)29-19-24(3)16-17-25(29)4/h8-19,26,30H,7,20-22H2,1-6H3,(H,33,37)/t26-,30+/m1/s1
InChIKeyJMRBSLZIQWMKBU-VIZCGCQYSA-N
XLogP4.93
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500563.76
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-butan-2-yl-2-[(3-methylphenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133227509
2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132622313
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125109676
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125081156
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125081157
N-butan-2-yl-2-[[2-(5-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133227879
(2S)-2-[benzyl-[2-(2-methyl-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125100845
2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195893
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125112978
N-butan-2-yl-2-[(4-chlorophenyl)methyl-[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133233599
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125110658
2-[benzyl-[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133212013

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide (CID 125103741) is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide is CC[C@@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cc(C)ccc1C)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
The InChIKey is JMRBSLZIQWMKBU-VIZCGCQYSA-N. The full InChI is InChI=1S/C32H41N3O4S/c1-7-26(5)33-32(37)30(20-27-13-9-8-10-14-27)34(21-28-15-11-12-23(2)18-28)31(36)22-35(40(6,38)39)29-19-24(3)16-17-25(29)4/h8-19,26,30H,7,20-22H2,1-6H3,(H,33,37)/t26-,30+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 563.76 g/mol, XLogP of 4.93, 12 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-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125103741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).