(2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide

C31H39N3O6S — CID 100532727

IUPAC(2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C31H39N3O6S/c1-6-19-32-31(36)24(3)33(20-18-25-10-8-7-9-11-25)30(35)22-34(26-14-12-23(2)13-15-26)41(37,38)27-16-17-28(39-4)29(21-27)40-5/h7-17,21,24H,6,18-20,22H2,1-5H3,(H,32,36)/t24-/m1/s1
InChIKeyLEXOUOCQVJABCN-XMMPIXPASA-N
MW581.74 g/mol
LogP4.19
Rot. Bonds14

About (2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide

(2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide (PubChem CID 100532727) has the molecular formula C31H39N3O6S and a molecular weight of 581.74 g/mol. Its IUPAC name is (2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
PubChem CID100532727
Molecular FormulaC31H39N3O6S
Molecular Weight581.74 g/mol
Exact Mass581.26
IUPAC Name(2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
SMILESCCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C31H39N3O6S/c1-6-19-32-31(36)24(3)33(20-18-25-10-8-7-9-11-25)30(35)22-34(26-14-12-23(2)13-15-26)41(37,38)27-16-17-28(39-4)29(21-27)40-5/h7-17,21,24H,6,18-20,22H2,1-5H3,(H,32,36)/t24-/m1/s1
InChIKeyLEXOUOCQVJABCN-XMMPIXPASA-N
XLogP4.19
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.74
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100533490
(2S)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100533499
2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132688127
(2S)-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100532956
N-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132754913
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132696136
2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 132692955
(2S)-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100531418
(2S)-2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propan-2-ylpropanamide
CID 100722459
2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propylpropanamide
CID 132642921
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide
CID 132690899
(2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100525946

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
The IUPAC name of (2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide (CID 100532727) is (2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
The canonical SMILES for (2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide is CCCNC(=O)[C@@H](C)N(CCc1ccccc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of (2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
The InChIKey is LEXOUOCQVJABCN-XMMPIXPASA-N. The full InChI is InChI=1S/C31H39N3O6S/c1-6-19-32-31(36)24(3)33(20-18-25-10-8-7-9-11-25)30(35)22-34(26-14-12-23(2)13-15-26)41(37,38)27-16-17-28(39-4)29(21-27)40-5/h7-17,21,24H,6,18-20,22H2,1-5H3,(H,32,36)/t24-/m1/s1.
What are the key properties of (2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide?
(2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide has a molecular weight of 581.74 g/mol, XLogP of 4.19, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide is sourced from PubChem (CID 100532727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).