(2R)-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide

C32H41N3O6S — CID 125045548

IUPAC(2R)-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](CC)C(=O)NC(C)C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H41N3O6S/c1-7-30(32(37)33-23(3)4)34(21-25-11-15-27(40-6)16-12-25)31(36)22-35(26-13-17-28(18-14-26)41-8-2)42(38,39)29-19-9-24(5)10-20-29/h9-20,23,30H,7-8,21-22H2,1-6H3,(H,33,37)/t30-/m1/s1
InChIKeyPQOKGJSXWUSAID-SSEXGKCCSA-N
MW595.76 g/mol
LogP4.93
Rot. Bonds14

About (2R)-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide

(2R)-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide (PubChem CID 125045548) has the molecular formula C32H41N3O6S and a molecular weight of 595.76 g/mol. Its IUPAC name is (2R)-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
PubChem CID125045548
Molecular FormulaC32H41N3O6S
Molecular Weight595.76 g/mol
Exact Mass595.27
IUPAC Name(2R)-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](CC)C(=O)NC(C)C)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C32H41N3O6S/c1-7-30(32(37)33-23(3)4)34(21-25-11-15-27(40-6)16-12-25)31(36)22-35(26-13-17-28(18-14-26)41-8-2)42(38,39)29-19-9-24(5)10-20-29/h9-20,23,30H,7-8,21-22H2,1-6H3,(H,33,37)/t30-/m1/s1
InChIKeyPQOKGJSXWUSAID-SSEXGKCCSA-N
XLogP4.93
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500595.76
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 125078399
(2S)-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100718087
2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 132691159
(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125047403
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125045684
2-[(4-chlorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 132693681
(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125045382
2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132690552
(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125054533
(2R)-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100615697
(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125045353
(2R)-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125045391

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of (2R)-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide (CID 125045548) is (2R)-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for (2R)-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for (2R)-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide is CCOc1ccc(N(CC(=O)N(Cc2ccc(OC)cc2)[C@H](CC)C(=O)NC(C)C)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of (2R)-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is PQOKGJSXWUSAID-SSEXGKCCSA-N. The full InChI is InChI=1S/C32H41N3O6S/c1-7-30(32(37)33-23(3)4)34(21-25-11-15-27(40-6)16-12-25)31(36)22-35(26-13-17-28(18-14-26)41-8-2)42(38,39)29-19-9-24(5)10-20-29/h9-20,23,30H,7-8,21-22H2,1-6H3,(H,33,37)/t30-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide?
(2R)-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 595.76 g/mol, XLogP of 4.93, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 125045548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).