(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide

C31H39N3O4S — CID 125045922

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](CC)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C31H39N3O4S/c1-6-25-17-19-27(20-18-25)34(39(37,38)28-11-9-8-10-12-28)22-30(35)33(21-26-15-13-24(5)14-16-26)29(7-2)31(36)32-23(3)4/h8-20,23,29H,6-7,21-22H2,1-5H3,(H,32,36)/t29-/m1/s1
InChIKeyCWFGEXQICFWWBL-GDLZYMKVSA-N
MW549.74 g/mol
LogP5.08
Rot. Bonds12

About (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide (PubChem CID 125045922) has the molecular formula C31H39N3O4S and a molecular weight of 549.74 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
PubChem CID125045922
Molecular FormulaC31H39N3O4S
Molecular Weight549.74 g/mol
Exact Mass549.27
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
SMILESCCc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](CC)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C31H39N3O4S/c1-6-25-17-19-27(20-18-25)34(39(37,38)28-11-9-8-10-12-28)22-30(35)33(21-26-15-13-24(5)14-16-26)29(7-2)31(36)32-23(3)4/h8-20,23,29H,6-7,21-22H2,1-5H3,(H,32,36)/t29-/m1/s1
InChIKeyCWFGEXQICFWWBL-GDLZYMKVSA-N
XLogP5.08
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.74
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-[benzyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 100728683
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132685393
2-[[2-[N-(benzenesulfonyl)-4-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132690552
(2S)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100560228
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125047926
(2S)-2-[[2-[N-(benzenesulfonyl)anilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125103833
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125045630
(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 125054533
(2S)-2-[benzyl-[2-(3,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 100728744
(2S)-2-[benzyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 100729386
(2R)-2-[benzyl-[2-(4-ethyl-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylbutanamide
CID 125053800
(2R)-2-[[2-[N-(benzenesulfonyl)-4-chloroanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2R)-butan-2-yl]butanamide
CID 100678850

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide (CID 125045922) is (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide is CCc1ccc(N(CC(=O)N(Cc2ccc(C)cc2)[C@H](CC)C(=O)NC(C)C)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is CWFGEXQICFWWBL-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H39N3O4S/c1-6-25-17-19-27(20-18-25)34(39(37,38)28-11-9-8-10-12-28)22-30(35)33(21-26-15-13-24(5)14-16-26)29(7-2)31(36)32-23(3)4/h8-20,23,29H,6-7,21-22H2,1-5H3,(H,32,36)/t29-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 549.74 g/mol, XLogP of 5.08, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 125045922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).