(2R)-2-[benzyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-propylbutanamide

C24H33N3O4S — CID 100541609

IUPAC(2R)-2-[benzyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H33N3O4S/c1-5-16-25-24(29)22(6-2)27(17-20-10-8-7-9-11-20)23(28)18-26(4)32(30,31)21-14-12-19(3)13-15-21/h7-15,22H,5-6,16-18H2,1-4H3,(H,25,29)/t22-/m1/s1
InChIKeyWYFGFVOGXBASOG-JOCHJYFZSA-N
MW459.61 g/mol
LogP2.95
Rot. Bonds11

About (2R)-2-[benzyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-propylbutanamide

(2R)-2-[benzyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-propylbutanamide (PubChem CID 100541609) has the molecular formula C24H33N3O4S and a molecular weight of 459.61 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2R)-2-[benzyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-propylbutanamide
PubChem CID100541609
Molecular FormulaC24H33N3O4S
Molecular Weight459.61 g/mol
Exact Mass459.22
IUPAC Name(2R)-2-[benzyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C24H33N3O4S/c1-5-16-25-24(29)22(6-2)27(17-20-10-8-7-9-11-20)23(28)18-26(4)32(30,31)21-14-12-19(3)13-15-21/h7-15,22H,5-6,16-18H2,1-4H3,(H,25,29)/t22-/m1/s1
InChIKeyWYFGFVOGXBASOG-JOCHJYFZSA-N
XLogP2.95
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.61
LogP ≤ 52.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-fluorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-propylbutanamide
CID 132944376
(2R)-2-[benzyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100650168
2-[benzyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-cyclopentylbutanamide
CID 132617493
2-[benzyl-[2-[methyl(naphthalen-2-ylsulfonyl)amino]acetyl]amino]-N-propylbutanamide
CID 132679337
2-[(2,6-dichlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-propylbutanamide
CID 132684460
(2S)-2-[benzyl-[2-(2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100537876
(2R)-2-[(3,4-dichlorophenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-propylbutanamide
CID 100594836
2-[benzyl-[2-[(4-chlorophenyl)sulfonyl-methylamino]acetyl]amino]-N-butylbutanamide
CID 132945615
(2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100557489
(2S)-2-[benzyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylbutanamide
CID 100539505
2-[benzyl-[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 132695334
(2R)-2-[benzyl-[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylbutanamide
CID 100537931

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-propylbutanamide?
The IUPAC name of (2R)-2-[benzyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-propylbutanamide (CID 100541609) is (2R)-2-[benzyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-propylbutanamide.
What is the SMILES notation for (2R)-2-[benzyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-propylbutanamide?
The canonical SMILES for (2R)-2-[benzyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-propylbutanamide is CCCNC(=O)[C@@H](CC)N(Cc1ccccc1)C(=O)CN(C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R)-2-[benzyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-propylbutanamide?
The InChIKey is WYFGFVOGXBASOG-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H33N3O4S/c1-5-16-25-24(29)22(6-2)27(17-20-10-8-7-9-11-20)23(28)18-26(4)32(30,31)21-14-12-19(3)13-15-21/h7-15,22H,5-6,16-18H2,1-4H3,(H,25,29)/t22-/m1/s1.
What are the key properties of (2R)-2-[benzyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-propylbutanamide?
(2R)-2-[benzyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-propylbutanamide has a molecular weight of 459.61 g/mol, XLogP of 2.95, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]-N-propylbutanamide is sourced from PubChem (CID 100541609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).