(2S)-2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide

C31H39N3O5S — CID 100526279

IUPAC(2S)-2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H39N3O5S/c1-7-19-32-31(36)25(5)33(20-26-13-15-27(39-6)16-14-26)30(35)21-34(29-10-8-9-23(3)24(29)4)40(37,38)28-17-11-22(2)12-18-28/h8-18,25H,7,19-21H2,1-6H3,(H,32,36)/t25-/m0/s1
InChIKeyDHSCVWOBNRSEJG-VWLOTQADSA-N
MW565.74 g/mol
LogP4.76
Rot. Bonds12

About (2S)-2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide

(2S)-2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide (PubChem CID 100526279) has the molecular formula C31H39N3O5S and a molecular weight of 565.74 g/mol. Its IUPAC name is (2S)-2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
PubChem CID100526279
Molecular FormulaC31H39N3O5S
Molecular Weight565.74 g/mol
Exact Mass565.26
IUPAC Name(2S)-2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C31H39N3O5S/c1-7-19-32-31(36)25(5)33(20-26-13-15-27(39-6)16-14-26)30(35)21-34(29-10-8-9-23(3)24(29)4)40(37,38)28-17-11-22(2)12-18-28/h8-18,25H,7,19-21H2,1-6H3,(H,32,36)/t25-/m0/s1
InChIKeyDHSCVWOBNRSEJG-VWLOTQADSA-N
XLogP4.76
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.74
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100618962
N-butan-2-yl-2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132745476
(2R)-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100524550
(2S)-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 100524459
(2R)-2-[(4-methoxyphenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 100524491
(2R)-2-[(4-bromophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-butylpropanamide
CID 100575705
2-[[2-[N-(benzenesulfonyl)-2,3-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132688007
2-[(3-chlorophenyl)methyl-[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propylpropanamide
CID 132630242
N-butyl-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132726558
(2S)-2-[[2-(3-chloro-2-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100616170
(2S)-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100526092
2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propylpropanamide
CID 132688094

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide?
The IUPAC name of (2S)-2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide (CID 100526279) is (2S)-2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide?
The canonical SMILES for (2S)-2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide is CCCNC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1cccc(C)c1C)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2S)-2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide?
The InChIKey is DHSCVWOBNRSEJG-VWLOTQADSA-N. The full InChI is InChI=1S/C31H39N3O5S/c1-7-19-32-31(36)25(5)33(20-26-13-15-27(39-6)16-14-26)30(35)21-34(29-10-8-9-23(3)24(29)4)40(37,38)28-17-11-22(2)12-18-28/h8-18,25H,7,19-21H2,1-6H3,(H,32,36)/t25-/m0/s1.
What are the key properties of (2S)-2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide?
(2S)-2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide has a molecular weight of 565.74 g/mol, XLogP of 4.76, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2,3-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide is sourced from PubChem (CID 100526279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).