(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide

C31H39N3O4S — CID 100627594

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H39N3O4S/c1-5-20-32-31(36)29(6-2)33(21-19-26-13-9-7-10-14-26)30(35)23-34(27-18-17-24(3)25(4)22-27)39(37,38)28-15-11-8-12-16-28/h7-18,22,29H,5-6,19-21,23H2,1-4H3,(H,32,36)/t29-/m0/s1
InChIKeyMSGJLEVQMGPVAL-LJAQVGFWSA-N
MW549.74 g/mol
LogP4.87
Rot. Bonds13

About (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide (PubChem CID 100627594) has the molecular formula C31H39N3O4S and a molecular weight of 549.74 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
PubChem CID100627594
Molecular FormulaC31H39N3O4S
Molecular Weight549.74 g/mol
Exact Mass549.27
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H39N3O4S/c1-5-20-32-31(36)29(6-2)33(21-19-26-13-9-7-10-14-26)30(35)23-34(27-18-17-24(3)25(4)22-27)39(37,38)28-15-11-8-12-16-28/h7-18,22,29H,5-6,19-21,23H2,1-4H3,(H,32,36)/t29-/m0/s1
InChIKeyMSGJLEVQMGPVAL-LJAQVGFWSA-N
XLogP4.87
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.74
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide with MolForge

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Related Compounds

2-[[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132690277
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100628459
(2R)-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100628978
(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-cyclohexylbutanamide
CID 100602095
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132685335
(2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100627951
2-[[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132690284
2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132691203
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100627894
(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-propylbutanamide
CID 100577800
2-[[2-(N-(4-chlorophenyl)sulfonyl-3,4-dimethylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylbutanamide
CID 132746545
2-[[2-[N-(benzenesulfonyl)-3-(trifluoromethyl)anilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132693956

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide (CID 100627594) is (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1ccc(C)c(C)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
The InChIKey is MSGJLEVQMGPVAL-LJAQVGFWSA-N. The full InChI is InChI=1S/C31H39N3O4S/c1-5-20-32-31(36)29(6-2)33(21-19-26-13-9-7-10-14-26)30(35)23-34(27-18-17-24(3)25(4)22-27)39(37,38)28-15-11-8-12-16-28/h7-18,22,29H,5-6,19-21,23H2,1-4H3,(H,32,36)/t29-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide has a molecular weight of 549.74 g/mol, XLogP of 4.87, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide is sourced from PubChem (CID 100627594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).