(2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-methylpropanamide

C29H35N3O8S — CID 100564905

IUPAC(2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C29H35N3O8S/c1-20(29(34)30-2)31(18-21-10-8-7-9-11-21)28(33)19-32(24-16-22(37-3)12-14-25(24)38-4)41(35,36)23-13-15-26(39-5)27(17-23)40-6/h7-17,20H,18-19H2,1-6H3,(H,30,34)/t20-/m1/s1
InChIKeyFVEJNLBUIXGLLJ-HXUWFJFHSA-N
MW585.68 g/mol
LogP3.08
Rot. Bonds13

About (2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-methylpropanamide

(2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-methylpropanamide (PubChem CID 100564905) has the molecular formula C29H35N3O8S and a molecular weight of 585.68 g/mol. Its IUPAC name is (2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-methylpropanamide.

Molecular Properties

Compound Name(2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-methylpropanamide
PubChem CID100564905
Molecular FormulaC29H35N3O8S
Molecular Weight585.68 g/mol
Exact Mass585.21
IUPAC Name(2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-methylpropanamide
SMILESCNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C29H35N3O8S/c1-20(29(34)30-2)31(18-21-10-8-7-9-11-21)28(33)19-32(24-16-22(37-3)12-14-25(24)38-4)41(35,36)23-13-15-26(39-5)27(17-23)40-6/h7-17,20H,18-19H2,1-6H3,(H,30,34)/t20-/m1/s1
InChIKeyFVEJNLBUIXGLLJ-HXUWFJFHSA-N
XLogP3.08
TPSA123.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.68
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-methylpropanamide
CID 100614864
2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-methylpropanamide
CID 132639142
(2R)-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-methylpropanamide
CID 100614842
(2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125057388
(2R)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-methylpropanamide
CID 100646760
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132698095
2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-methylpropanamide
CID 132698386
2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195297
2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-methylpropanamide
CID 132628550
2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-butan-2-ylbutanamide
CID 132756730
(2S)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methylpropanamide
CID 100564184
2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132683853

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-methylpropanamide?
The IUPAC name of (2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-methylpropanamide (CID 100564905) is (2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-methylpropanamide.
What is the SMILES notation for (2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-methylpropanamide?
The canonical SMILES for (2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-methylpropanamide is CNC(=O)[C@@H](C)N(Cc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of (2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-methylpropanamide?
The InChIKey is FVEJNLBUIXGLLJ-HXUWFJFHSA-N. The full InChI is InChI=1S/C29H35N3O8S/c1-20(29(34)30-2)31(18-21-10-8-7-9-11-21)28(33)19-32(24-16-22(37-3)12-14-25(24)38-4)41(35,36)23-13-15-26(39-5)27(17-23)40-6/h7-17,20H,18-19H2,1-6H3,(H,30,34)/t20-/m1/s1.
What are the key properties of (2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-methylpropanamide?
(2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-methylpropanamide has a molecular weight of 585.68 g/mol, XLogP of 3.08, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]amino]-N-methylpropanamide is sourced from PubChem (CID 100564905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).