(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide

C31H39N3O5S — CID 125046774

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](CC)C(=O)NC(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H39N3O5S/c1-6-27(31(36)32-23(3)4)33(21-25-15-13-14-24(5)20-25)30(35)22-34(28-18-11-12-19-29(28)39-7-2)40(37,38)26-16-9-8-10-17-26/h8-20,23,27H,6-7,21-22H2,1-5H3,(H,32,36)/t27-/m1/s1
InChIKeyGQBSGDTWUYQBEO-HHHXNRCGSA-N
MW565.74 g/mol
LogP4.92
Rot. Bonds13

About (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide (PubChem CID 125046774) has the molecular formula C31H39N3O5S and a molecular weight of 565.74 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
PubChem CID125046774
Molecular FormulaC31H39N3O5S
Molecular Weight565.74 g/mol
Exact Mass565.26
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](CC)C(=O)NC(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H39N3O5S/c1-6-27(31(36)32-23(3)4)33(21-25-15-13-14-24(5)20-25)30(35)22-34(28-18-11-12-19-29(28)39-7-2)40(37,38)26-16-9-8-10-17-26/h8-20,23,27H,6-7,21-22H2,1-5H3,(H,32,36)/t27-/m1/s1
InChIKeyGQBSGDTWUYQBEO-HHHXNRCGSA-N
XLogP4.92
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.74
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125074741
(2S)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125069166
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100668862
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methylpropanamide
CID 125043868
2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132692780
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125051546
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125082819
(2R)-2-[[2-(2-ethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125049960
2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132738236
2-[[2-[N-(benzenesulfonyl)-2,5-dichloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132694083
2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132631552
2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132692969

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide (CID 125046774) is (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide is CCOc1ccccc1N(CC(=O)N(Cc1cccc(C)c1)[C@H](CC)C(=O)NC(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is GQBSGDTWUYQBEO-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H39N3O5S/c1-6-27(31(36)32-23(3)4)33(21-25-15-13-14-24(5)20-25)30(35)22-34(28-18-11-12-19-29(28)39-7-2)40(37,38)26-16-9-8-10-17-26/h8-20,23,27H,6-7,21-22H2,1-5H3,(H,32,36)/t27-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 565.74 g/mol, XLogP of 4.92, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 125046774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).