(2S)-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide

C25H35N3O6S — CID 100665641

IUPAC(2S)-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c(OC)c1
InChIInChI=1S/C25H35N3O6S/c1-17(2)26-25(30)19(4)27(15-20-10-8-18(3)9-11-20)24(29)16-28(35(7,31)32)22-13-12-21(33-5)14-23(22)34-6/h8-14,17,19H,15-16H2,1-7H3,(H,26,30)/t19-/m0/s1
InChIKeyXMYDIAFVLHLUQC-IBGZPJMESA-N
MW505.64 g/mol
LogP2.72
Rot. Bonds11

About (2S)-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide

(2S)-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100665641) has the molecular formula C25H35N3O6S and a molecular weight of 505.64 g/mol. Its IUPAC name is (2S)-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID100665641
Molecular FormulaC25H35N3O6S
Molecular Weight505.64 g/mol
Exact Mass505.22
IUPAC Name(2S)-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c(OC)c1
InChIInChI=1S/C25H35N3O6S/c1-17(2)26-25(30)19(4)27(15-20-10-8-18(3)9-11-20)24(29)16-28(35(7,31)32)22-13-12-21(33-5)14-23(22)34-6/h8-14,17,19H,15-16H2,1-7H3,(H,26,30)/t19-/m0/s1
InChIKeyXMYDIAFVLHLUQC-IBGZPJMESA-N
XLogP2.72
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.64
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125055112
2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132680684
2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132683014
(2S)-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100712780
(2R)-N-cyclopentyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125056165
(2R)-N-cyclohexyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125058550
(2S)-2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100665672
2-[[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132680721
(2R)-2-[benzyl-[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100518373
2-[benzyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132678646
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 100535383
N-butan-2-yl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132730895

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 100665641) is (2S)-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide is COc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@@H](C)C(=O)NC(C)C)S(C)(=O)=O)c(OC)c1.
What is the InChIKey of (2S)-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is XMYDIAFVLHLUQC-IBGZPJMESA-N. The full InChI is InChI=1S/C25H35N3O6S/c1-17(2)26-25(30)19(4)27(15-20-10-8-18(3)9-11-20)24(29)16-28(35(7,31)32)22-13-12-21(33-5)14-23(22)34-6/h8-14,17,19H,15-16H2,1-7H3,(H,26,30)/t19-/m0/s1.
What are the key properties of (2S)-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide?
(2S)-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 505.64 g/mol, XLogP of 2.72, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100665641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).