(2S)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide

C25H29N5O4S — CID 40942018

IUPAC(2S)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
SMILESCc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](NC(=O)Cc3ccccc3)C(C)C)cc2)nc(C)n1
InChIInChI=1S/C25H29N5O4S/c1-16(2)24(29-23(31)15-19-8-6-5-7-9-19)25(32)28-20-10-12-21(13-11-20)35(33,34)30-22-14-17(3)26-18(4)27-22/h5-14,16,24H,15H2,1-4H3,(H,28,32)(H,29,31)(H,26,27,30)/t24-/m0/s1
InChIKeyQREHACWYTSOFIT-DEOSSOPVSA-N
MW495.61 g/mol
LogP3.22
Rot. Bonds9

About (2S)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide

(2S)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide (PubChem CID 40942018) has the molecular formula C25H29N5O4S and a molecular weight of 495.61 g/mol. Its IUPAC name is (2S)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide.

Molecular Properties

Compound Name(2S)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
PubChem CID40942018
Molecular FormulaC25H29N5O4S
Molecular Weight495.61 g/mol
Exact Mass495.19
IUPAC Name(2S)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide
SMILESCc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](NC(=O)Cc3ccccc3)C(C)C)cc2)nc(C)n1
InChIInChI=1S/C25H29N5O4S/c1-16(2)24(29-23(31)15-19-8-6-5-7-9-19)25(32)28-20-10-12-21(13-11-20)35(33,34)30-22-14-17(3)26-18(4)27-22/h5-14,16,24H,15H2,1-4H3,(H,28,32)(H,29,31)(H,26,27,30)/t24-/m0/s1
InChIKeyQREHACWYTSOFIT-DEOSSOPVSA-N
XLogP3.22
TPSA130.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.61
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze (2S)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide with MolForge

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Related Compounds

1-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-phenylurea
CID 4563892
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-phenoxyacetamide
CID 987078
2-(4-chlorophenyl)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]acetamide
CID 5008824
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 2789368
3-methyl-N-(4-methylphenyl)-2-[(2-phenylacetyl)amino]butanamide
CID 71534500
(2S)-2-(3,5-dimethylphenoxy)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]propanamide
CID 1307305
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-2-(3-methoxyphenoxy)propanamide
CID 19203957
methyl N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]carbamate
CID 4586210
2-(2,4-dimethylphenoxy)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]propanamide
CID 53266438
1-(2-chlorophenyl)-3-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]urea
CID 4803264
N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]naphthalene-1-carboxamide
CID 4132833
(2R)-3-methyl-N-(2-methyl-4-pyridinyl)-2-[(2-phenylacetyl)amino]butanamide
CID 96526958

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide?
The IUPAC name of (2S)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide (CID 40942018) is (2S)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide.
What is the SMILES notation for (2S)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide?
The canonical SMILES for (2S)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide is Cc1cc(NS(=O)(=O)c2ccc(NC(=O)[C@@H](NC(=O)Cc3ccccc3)C(C)C)cc2)nc(C)n1.
What is the InChIKey of (2S)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide?
The InChIKey is QREHACWYTSOFIT-DEOSSOPVSA-N. The full InChI is InChI=1S/C25H29N5O4S/c1-16(2)24(29-23(31)15-19-8-6-5-7-9-19)25(32)28-20-10-12-21(13-11-20)35(33,34)30-22-14-17(3)26-18(4)27-22/h5-14,16,24H,15H2,1-4H3,(H,28,32)(H,29,31)(H,26,27,30)/t24-/m0/s1.
What are the key properties of (2S)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide?
(2S)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide has a molecular weight of 495.61 g/mol, XLogP of 3.22, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[(2,6-dimethylpyrimidin-4-yl)sulfamoyl]phenyl]-3-methyl-2-[(2-phenylacetyl)amino]butanamide is sourced from PubChem (CID 40942018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).