(2R)-N-tert-butyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide

C32H41N3O5S — CID 125052697

IUPAC(2R)-N-tert-butyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
SMILESCOc1ccc(CN(C(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C32H41N3O5S/c1-22-9-16-28(17-10-22)41(38,39)35(29-18-11-23(2)19-24(29)3)21-30(36)34(25(4)31(37)33-32(5,6)7)20-26-12-14-27(40-8)15-13-26/h9-19,25H,20-21H2,1-8H3,(H,33,37)/t25-/m1/s1
InChIKeyGBMNKOMTNXVZKD-RUZDIDTESA-N
MW579.76 g/mol
LogP5.15
Rot. Bonds10

About (2R)-N-tert-butyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide

(2R)-N-tert-butyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide (PubChem CID 125052697) has the molecular formula C32H41N3O5S and a molecular weight of 579.76 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2R)-N-tert-butyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
PubChem CID125052697
Molecular FormulaC32H41N3O5S
Molecular Weight579.76 g/mol
Exact Mass579.28
IUPAC Name(2R)-N-tert-butyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
SMILESCOc1ccc(CN(C(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C32H41N3O5S/c1-22-9-16-28(17-10-22)41(38,39)35(29-18-11-23(2)19-24(29)3)21-30(36)34(25(4)31(37)33-32(5,6)7)20-26-12-14-27(40-8)15-13-26/h9-19,25H,20-21H2,1-8H3,(H,33,37)/t25-/m1/s1
InChIKeyGBMNKOMTNXVZKD-RUZDIDTESA-N
XLogP5.15
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.76
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-tert-butyl-2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125061561
(2R)-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125081402
(2R)-N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125056226
N-tert-butyl-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132745656
(2R)-N-tert-butyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125103646
N-tert-butyl-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132747466
N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132750413
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100716574
2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-methoxyphenyl)methyl]amino]-N-methylpropanamide
CID 132683476
(2R)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 125105528
N-tert-butyl-2-[[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132745642
(2R)-N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-[methyl-(4-methylphenyl)sulfonylamino]acetyl]amino]propanamide
CID 125061728

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
The IUPAC name of (2R)-N-tert-butyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide (CID 125052697) is (2R)-N-tert-butyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide.
What is the SMILES notation for (2R)-N-tert-butyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
The canonical SMILES for (2R)-N-tert-butyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide is COc1ccc(CN(C(=O)CN(c2ccc(C)cc2C)S(=O)(=O)c2ccc(C)cc2)[C@H](C)C(=O)NC(C)(C)C)cc1.
What is the InChIKey of (2R)-N-tert-butyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
The InChIKey is GBMNKOMTNXVZKD-RUZDIDTESA-N. The full InChI is InChI=1S/C32H41N3O5S/c1-22-9-16-28(17-10-22)41(38,39)35(29-18-11-23(2)19-24(29)3)21-30(36)34(25(4)31(37)33-32(5,6)7)20-26-12-14-27(40-8)15-13-26/h9-19,25H,20-21H2,1-8H3,(H,33,37)/t25-/m1/s1.
What are the key properties of (2R)-N-tert-butyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
(2R)-N-tert-butyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide has a molecular weight of 579.76 g/mol, XLogP of 5.15, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-tert-butyl-2-[[2-(2,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide is sourced from PubChem (CID 125052697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).