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

C26H37N3O4S — CID 125105967

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(2-methylphenyl)methyl]amino]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H37N3O4S/c1-7-21(5)27-26(31)24(8-2)29(17-22-12-10-9-11-20(22)4)25(30)18-28(6)34(32,33)23-15-13-19(3)14-16-23/h9-16,21,24H,7-8,17-18H2,1-6H3,(H,27,31)/t21-,24-/m0/s1
InChIKeyZCPFGLXHIPOKEC-URXFXBBRSA-N
MW487.67 g/mol
LogP3.65
Rot. Bonds11

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

(2S)-N-[(2S)-butan-2-yl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(2-methylphenyl)methyl]amino]butanamide (PubChem CID 125105967) has the molecular formula C26H37N3O4S and a molecular weight of 487.67 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(2-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(2-methylphenyl)methyl]amino]butanamide
PubChem CID125105967
Molecular FormulaC26H37N3O4S
Molecular Weight487.67 g/mol
Exact Mass487.25
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(2-methylphenyl)methyl]amino]butanamide
SMILESCC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H37N3O4S/c1-7-21(5)27-26(31)24(8-2)29(17-22-12-10-9-11-20(22)4)25(30)18-28(6)34(32,33)23-15-13-19(3)14-16-23/h9-16,21,24H,7-8,17-18H2,1-6H3,(H,27,31)/t21-,24-/m0/s1
InChIKeyZCPFGLXHIPOKEC-URXFXBBRSA-N
XLogP3.65
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.67
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(2R)-butan-2-yl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 100530145
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100656679
N-butan-2-yl-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132741626
(2R)-2-[benzyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100650168
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100656841
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100656825
N-butan-2-yl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132745036
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 100656940
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 125093918
(2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100657079
(2S)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]butanamide
CID 125070061
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 125079580

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(2-methylphenyl)methyl]amino]butanamide (CID 125105967) is (2S)-N-[(2S)-butan-2-yl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(2-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(2-methylphenyl)methyl]amino]butanamide is CC[C@H](C)NC(=O)[C@H](CC)N(Cc1ccccc1C)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
The InChIKey is ZCPFGLXHIPOKEC-URXFXBBRSA-N. The full InChI is InChI=1S/C26H37N3O4S/c1-7-21(5)27-26(31)24(8-2)29(17-22-12-10-9-11-20(22)4)25(30)18-28(6)34(32,33)23-15-13-19(3)14-16-23/h9-16,21,24H,7-8,17-18H2,1-6H3,(H,27,31)/t21-,24-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(2-methylphenyl)methyl]amino]butanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(2-methylphenyl)methyl]amino]butanamide has a molecular weight of 487.67 g/mol, XLogP of 3.65, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-butan-2-yl]-2-[[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]-[(2-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 125105967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).