(2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide

C30H37N3O8S — CID 125066423

IUPAC(2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)NC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C30H37N3O8S/c1-7-41-25-14-10-23(11-15-25)33(42(36,37)26-16-17-27(39-5)28(18-26)40-6)20-29(34)32(21(2)30(35)31-3)19-22-8-12-24(38-4)13-9-22/h8-18,21H,7,19-20H2,1-6H3,(H,31,35)/t21-/m1/s1
InChIKeyLOFHLMLLOQZKIE-OAQYLSRUSA-N
MW599.71 g/mol
LogP3.47
Rot. Bonds14

About (2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide

(2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide (PubChem CID 125066423) has the molecular formula C30H37N3O8S and a molecular weight of 599.71 g/mol. Its IUPAC name is (2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
PubChem CID125066423
Molecular FormulaC30H37N3O8S
Molecular Weight599.71 g/mol
Exact Mass599.23
IUPAC Name(2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)NC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1
InChIInChI=1S/C30H37N3O8S/c1-7-41-25-14-10-23(11-15-25)33(42(36,37)26-16-17-27(39-5)28(18-26)40-6)20-29(34)32(21(2)30(35)31-3)19-22-8-12-24(38-4)13-9-22/h8-18,21H,7,19-20H2,1-6H3,(H,31,35)/t21-/m1/s1
InChIKeyLOFHLMLLOQZKIE-OAQYLSRUSA-N
XLogP3.47
TPSA123.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500599.71
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylpropanamide
CID 132643217
2-[(3-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-methylpropanamide
CID 132643216
2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132688458
(2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125046764
(2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125045391
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 125067049
2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132686114
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 132754888
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125076488
2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-butylpropanamide
CID 133152234
2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-butylpropanamide
CID 132752527
(2S)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100525953

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide?
The IUPAC name of (2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide (CID 125066423) is (2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide?
The canonical SMILES for (2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide is CCOc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](C)C(=O)NC)S(=O)(=O)c2ccc(OC)c(OC)c2)cc1.
What is the InChIKey of (2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide?
The InChIKey is LOFHLMLLOQZKIE-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H37N3O8S/c1-7-41-25-14-10-23(11-15-25)33(42(36,37)26-16-17-27(39-5)28(18-26)40-6)20-29(34)32(21(2)30(35)31-3)19-22-8-12-24(38-4)13-9-22/h8-18,21H,7,19-20H2,1-6H3,(H,31,35)/t21-/m1/s1.
What are the key properties of (2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide?
(2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide has a molecular weight of 599.71 g/mol, XLogP of 3.47, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide is sourced from PubChem (CID 125066423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).