(2R)-N-[(2R)-butan-2-yl]-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide

C33H43N3O6S — CID 100527461

IUPAC(2R)-N-[(2R)-butan-2-yl]-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C33H43N3O6S/c1-9-25(5)34-33(38)26(6)35(20-27-13-11-10-12-24(27)4)32(37)21-36(28-17-22(2)16-23(3)18-28)43(39,40)29-14-15-30(41-7)31(19-29)42-8/h10-19,25-26H,9,20-21H2,1-8H3,(H,34,38)/t25-,26-/m1/s1
InChIKeyXYVYXLMBGDUQIC-CLJLJLNGSA-N
MW609.79 g/mol
LogP5.16
Rot. Bonds13

About (2R)-N-[(2R)-butan-2-yl]-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide

(2R)-N-[(2R)-butan-2-yl]-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide (PubChem CID 100527461) has the molecular formula C33H43N3O6S and a molecular weight of 609.79 g/mol. Its IUPAC name is (2R)-N-[(2R)-butan-2-yl]-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-[(2R)-butan-2-yl]-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
PubChem CID100527461
Molecular FormulaC33H43N3O6S
Molecular Weight609.79 g/mol
Exact Mass609.29
IUPAC Name(2R)-N-[(2R)-butan-2-yl]-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1
InChIInChI=1S/C33H43N3O6S/c1-9-25(5)34-33(38)26(6)35(20-27-13-11-10-12-24(27)4)32(37)21-36(28-17-22(2)16-23(3)18-28)43(39,40)29-14-15-30(41-7)31(19-29)42-8/h10-19,25-26H,9,20-21H2,1-8H3,(H,34,38)/t25-,26-/m1/s1
InChIKeyXYVYXLMBGDUQIC-CLJLJLNGSA-N
XLogP5.16
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.79
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-[(2S)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide
CID 100553631
N-butan-2-yl-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide
CID 132755291
(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-[(2S)-butan-2-yl]-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]propanamide
CID 125069704
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100614984
N-butan-2-yl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132754899
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132690892
(2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125112910
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]propanamide
CID 100570991
(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 100553518
2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132696653
N-butan-2-yl-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132749244

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
The IUPAC name of (2R)-N-[(2R)-butan-2-yl]-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide (CID 100527461) is (2R)-N-[(2R)-butan-2-yl]-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide.
What is the SMILES notation for (2R)-N-[(2R)-butan-2-yl]-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
The canonical SMILES for (2R)-N-[(2R)-butan-2-yl]-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide is CC[C@@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1C)C(=O)CN(c1cc(C)cc(C)c1)S(=O)(=O)c1ccc(OC)c(OC)c1.
What is the InChIKey of (2R)-N-[(2R)-butan-2-yl]-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
The InChIKey is XYVYXLMBGDUQIC-CLJLJLNGSA-N. The full InChI is InChI=1S/C33H43N3O6S/c1-9-25(5)34-33(38)26(6)35(20-27-13-11-10-12-24(27)4)32(37)21-36(28-17-22(2)16-23(3)18-28)43(39,40)29-14-15-30(41-7)31(19-29)42-8/h10-19,25-26H,9,20-21H2,1-8H3,(H,34,38)/t25-,26-/m1/s1.
What are the key properties of (2R)-N-[(2R)-butan-2-yl]-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide?
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide has a molecular weight of 609.79 g/mol, XLogP of 5.16, 13 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-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide is sourced from PubChem (CID 100527461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).