(2S)-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide

C26H37N3O6S — CID 100630946

IUPAC(2S)-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O
InChIInChI=1S/C26H37N3O6S/c1-6-16-27-26(31)22(7-2)28(17-15-20-11-9-8-10-12-20)25(30)19-29(36(5,32)33)23-18-21(34-3)13-14-24(23)35-4/h8-14,18,22H,6-7,15-17,19H2,1-5H3,(H,27,31)/t22-/m0/s1
InChIKeyOXAHCRBZJMQJIL-QFIPXVFZSA-N
MW519.66 g/mol
LogP2.85
Rot. Bonds14

About (2S)-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide

(2S)-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide (PubChem CID 100630946) has the molecular formula C26H37N3O6S and a molecular weight of 519.66 g/mol. Its IUPAC name is (2S)-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
PubChem CID100630946
Molecular FormulaC26H37N3O6S
Molecular Weight519.66 g/mol
Exact Mass519.24
IUPAC Name(2S)-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
SMILESCCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O
InChIInChI=1S/C26H37N3O6S/c1-6-16-27-26(31)22(7-2)28(17-15-20-11-9-8-10-12-20)25(30)19-29(36(5,32)33)23-18-21(34-3)13-14-24(23)35-4/h8-14,18,22H,6-7,15-17,19H2,1-5H3,(H,27,31)/t22-/m0/s1
InChIKeyOXAHCRBZJMQJIL-QFIPXVFZSA-N
XLogP2.85
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.66
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-ethylbutanamide
CID 132680689
(2S)-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 100532273
2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 132678322
(2S)-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100606974
(2R)-N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]butanamide
CID 100604095
(2R)-2-[[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100633527
2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylpropanamide
CID 132680679
2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-methylbutanamide
CID 132688416
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125101592
(2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100628353
(2S)-2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-[(2S)-butan-2-yl]butanamide
CID 125098269
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-(2-phenylethyl)amino]-N-propylbutanamide
CID 100628566

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
The IUPAC name of (2S)-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide (CID 100630946) is (2S)-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide.
What is the SMILES notation for (2S)-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
The canonical SMILES for (2S)-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide is CCCNC(=O)[C@H](CC)N(CCc1ccccc1)C(=O)CN(c1cc(OC)ccc1OC)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
The InChIKey is OXAHCRBZJMQJIL-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H37N3O6S/c1-6-16-27-26(31)22(7-2)28(17-15-20-11-9-8-10-12-20)25(30)19-29(36(5,32)33)23-18-21(34-3)13-14-24(23)35-4/h8-14,18,22H,6-7,15-17,19H2,1-5H3,(H,27,31)/t22-/m0/s1.
What are the key properties of (2S)-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide?
(2S)-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide has a molecular weight of 519.66 g/mol, XLogP of 2.85, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]-N-propylbutanamide is sourced from PubChem (CID 100630946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).