(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide

C26H37N3O6S — CID 100526918

IUPAC(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O
InChIInChI=1S/C26H37N3O6S/c1-8-19(3)27-26(31)20(4)28(16-21-12-10-9-11-18(21)2)25(30)17-29(36(7,32)33)22-13-14-23(34-5)24(15-22)35-6/h9-15,19-20H,8,16-17H2,1-7H3,(H,27,31)/t19-,20-/m1/s1
InChIKeyQHDSTLAAQWYZMH-WOJBJXKFSA-N
MW519.66 g/mol
LogP3.11
Rot. Bonds12

About (2R)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide

(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide (PubChem CID 100526918) has the molecular formula C26H37N3O6S and a molecular weight of 519.66 g/mol. Its IUPAC name is (2R)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
PubChem CID100526918
Molecular FormulaC26H37N3O6S
Molecular Weight519.66 g/mol
Exact Mass519.24
IUPAC Name(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O
InChIInChI=1S/C26H37N3O6S/c1-8-19(3)27-26(31)20(4)28(16-21-12-10-9-11-18(21)2)25(30)17-29(36(7,32)33)22-13-14-23(34-5)24(15-22)35-6/h9-15,19-20H,8,16-17H2,1-7H3,(H,27,31)/t19-,20-/m1/s1
InChIKeyQHDSTLAAQWYZMH-WOJBJXKFSA-N
XLogP3.11
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.66
LogP ≤ 53.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 100526650
(2R)-2-[benzyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100518424
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 100526255
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 125097476
(2R)-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125073214
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 100527028
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125069679
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 100527347
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3-methyl-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 100526548
(2R)-N-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 100593897
N-butan-2-yl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132734820
N-cyclohexyl-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132626177

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
The IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide (CID 100526918) is (2R)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide.
What is the SMILES notation for (2R)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
The canonical SMILES for (2R)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide is CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1ccc(OC)c(OC)c1)S(C)(=O)=O.
What is the InChIKey of (2R)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
The InChIKey is QHDSTLAAQWYZMH-WOJBJXKFSA-N. The full InChI is InChI=1S/C26H37N3O6S/c1-8-19(3)27-26(31)20(4)28(16-21-12-10-9-11-18(21)2)25(30)17-29(36(7,32)33)22-13-14-23(34-5)24(15-22)35-6/h9-15,19-20H,8,16-17H2,1-7H3,(H,27,31)/t19-,20-/m1/s1.
What are the key properties of (2R)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide has a molecular weight of 519.66 g/mol, XLogP of 3.11, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[(2R)-butan-2-yl]-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 100526918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).