(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-(2-phenylethyl)amino]-N-methylbutanamide

C29H35N3O4S — CID 125065966

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-(2-phenylethyl)amino]-N-methylbutanamide
SMILESCCc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](CC)C(=O)NC)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C29H35N3O4S/c1-4-23-16-18-25(19-17-23)32(37(35,36)26-14-10-7-11-15-26)22-28(33)31(27(5-2)29(34)30-3)21-20-24-12-8-6-9-13-24/h6-19,27H,4-5,20-22H2,1-3H3,(H,30,34)/t27-/m1/s1
InChIKeyARMHSCXBIYMRSV-HHHXNRCGSA-N
MW521.68 g/mol
LogP4.04
Rot. Bonds12

About (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-(2-phenylethyl)amino]-N-methylbutanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-(2-phenylethyl)amino]-N-methylbutanamide (PubChem CID 125065966) has the molecular formula C29H35N3O4S and a molecular weight of 521.68 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-(2-phenylethyl)amino]-N-methylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-(2-phenylethyl)amino]-N-methylbutanamide
PubChem CID125065966
Molecular FormulaC29H35N3O4S
Molecular Weight521.68 g/mol
Exact Mass521.23
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-(2-phenylethyl)amino]-N-methylbutanamide
SMILESCCc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](CC)C(=O)NC)S(=O)(=O)c2ccccc2)cc1
InChIInChI=1S/C29H35N3O4S/c1-4-23-16-18-25(19-17-23)32(37(35,36)26-14-10-7-11-15-26)22-28(33)31(27(5-2)29(34)30-3)21-20-24-12-8-6-9-13-24/h6-19,27H,4-5,20-22H2,1-3H3,(H,30,34)/t27-/m1/s1
InChIKeyARMHSCXBIYMRSV-HHHXNRCGSA-N
XLogP4.04
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.68
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-(2-phenylethyl)amino]-N-methylpropanamide
CID 132681009
N-methyl-2-[[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132695209
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132697734
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-methylbutanamide
CID 132692482
2-[[2-[N-(benzenesulfonyl)-3-nitroanilino]acetyl]-(2-phenylethyl)amino]-N-methylbutanamide
CID 132686052
2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide
CID 132692261
(2R)-2-[[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100628978
(2R)-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 125067168
(2S)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100627951
(2S)-2-[[2-[N-(benzenesulfonyl)-4-propan-2-ylanilino]acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]butanamide
CID 125100777
N-butyl-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 132725864
2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-(2-phenylethyl)amino]-N-methylbutanamide
CID 132690899

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-(2-phenylethyl)amino]-N-methylbutanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-(2-phenylethyl)amino]-N-methylbutanamide (CID 125065966) is (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-(2-phenylethyl)amino]-N-methylbutanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-(2-phenylethyl)amino]-N-methylbutanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-(2-phenylethyl)amino]-N-methylbutanamide is CCc1ccc(N(CC(=O)N(CCc2ccccc2)[C@H](CC)C(=O)NC)S(=O)(=O)c2ccccc2)cc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-(2-phenylethyl)amino]-N-methylbutanamide?
The InChIKey is ARMHSCXBIYMRSV-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H35N3O4S/c1-4-23-16-18-25(19-17-23)32(37(35,36)26-14-10-7-11-15-26)22-28(33)31(27(5-2)29(34)30-3)21-20-24-12-8-6-9-13-24/h6-19,27H,4-5,20-22H2,1-3H3,(H,30,34)/t27-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-(2-phenylethyl)amino]-N-methylbutanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-(2-phenylethyl)amino]-N-methylbutanamide has a molecular weight of 521.68 g/mol, XLogP of 4.04, 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]-(2-phenylethyl)amino]-N-methylbutanamide is sourced from PubChem (CID 125065966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).