(2R)-N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide

C32H41N3O5S — CID 125058208

IUPAC(2R)-N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(C)c2)[C@H](CC)C(=O)NC(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C32H41N3O5S/c1-7-29(31(37)33-32(4,5)6)34(22-25-14-12-13-24(3)21-25)30(36)23-35(26-15-10-9-11-16-26)41(38,39)28-19-17-27(18-20-28)40-8-2/h9-21,29H,7-8,22-23H2,1-6H3,(H,33,37)/t29-/m1/s1
InChIKeyPIDHBCJVGIZKOX-GDLZYMKVSA-N
MW579.76 g/mol
LogP5.31
Rot. Bonds12

About (2R)-N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide

(2R)-N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide (PubChem CID 125058208) has the molecular formula C32H41N3O5S and a molecular weight of 579.76 g/mol. Its IUPAC name is (2R)-N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
PubChem CID125058208
Molecular FormulaC32H41N3O5S
Molecular Weight579.76 g/mol
Exact Mass579.28
IUPAC Name(2R)-N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
SMILESCCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(C)c2)[C@H](CC)C(=O)NC(C)(C)C)c2ccccc2)cc1
InChIInChI=1S/C32H41N3O5S/c1-7-29(31(37)33-32(4,5)6)34(22-25-14-12-13-24(3)21-25)30(36)23-35(26-15-10-9-11-16-26)41(38,39)28-19-17-27(18-20-28)40-8-2/h9-21,29H,7-8,22-23H2,1-6H3,(H,33,37)/t29-/m1/s1
InChIKeyPIDHBCJVGIZKOX-GDLZYMKVSA-N
XLogP5.31
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.76
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide with MolForge

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Related Compounds

2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132758053
(2R)-N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 125061236
2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methylbutanamide
CID 132685905
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132742320
N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132743529
(2R)-N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125111563
N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132637273
N-tert-butyl-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132637270
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132741750
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylbutanamide
CID 125050117
(2S)-N-cyclohexyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 100538828
N-tert-butyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132749375

Frequently Asked Questions

What is the IUPAC name of (2R)-N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
The IUPAC name of (2R)-N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide (CID 125058208) is (2R)-N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2R)-N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
The canonical SMILES for (2R)-N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide is CCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2cccc(C)c2)[C@H](CC)C(=O)NC(C)(C)C)c2ccccc2)cc1.
What is the InChIKey of (2R)-N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
The InChIKey is PIDHBCJVGIZKOX-GDLZYMKVSA-N. The full InChI is InChI=1S/C32H41N3O5S/c1-7-29(31(37)33-32(4,5)6)34(22-25-14-12-13-24(3)21-25)30(36)23-35(26-15-10-9-11-16-26)41(38,39)28-19-17-27(18-20-28)40-8-2/h9-21,29H,7-8,22-23H2,1-6H3,(H,33,37)/t29-/m1/s1.
What are the key properties of (2R)-N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide?
(2R)-N-tert-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide has a molecular weight of 579.76 g/mol, XLogP of 5.31, 12 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-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide is sourced from PubChem (CID 125058208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).