(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide

C33H35N3O5S — CID 100675211

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H35N3O5S/c1-25-12-10-15-27(20-25)23-35(31(33(38)34-2)21-26-13-6-4-7-14-26)32(37)24-36(28-16-11-17-29(22-28)41-3)42(39,40)30-18-8-5-9-19-30/h4-20,22,31H,21,23-24H2,1-3H3,(H,34,38)/t31-/m1/s1
InChIKeyRNBFARQTFROKHJ-WJOKGBTCSA-N
MW585.73 g/mol
LogP4.59
Rot. Bonds12

About (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 100675211) has the molecular formula C33H35N3O5S and a molecular weight of 585.73 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
PubChem CID100675211
Molecular FormulaC33H35N3O5S
Molecular Weight585.73 g/mol
Exact Mass585.23
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C33H35N3O5S/c1-25-12-10-15-27(20-25)23-35(31(33(38)34-2)21-26-13-6-4-7-14-26)32(37)24-36(28-16-11-17-29(22-28)41-3)42(39,40)30-18-8-5-9-19-30/h4-20,22,31H,21,23-24H2,1-3H3,(H,34,38)/t31-/m1/s1
InChIKeyRNBFARQTFROKHJ-WJOKGBTCSA-N
XLogP4.59
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500585.73
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100678490
2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132632960
2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132639197
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133147124
2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 132640933
2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 132638274
(2S)-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100679616
(2S)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide
CID 100683472
(2R)-2-[(3-methoxyphenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125112988
(2S)-2-[benzyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-methyl-3-phenylpropanamide
CID 100658928
(2R)-N-methyl-2-[(3-methylphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 100681145
(2R)-2-[benzyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 125085875

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide (CID 100675211) is (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)[C@@H](Cc1ccccc1)N(Cc1cccc(C)c1)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is RNBFARQTFROKHJ-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H35N3O5S/c1-25-12-10-15-27(20-25)23-35(31(33(38)34-2)21-26-13-6-4-7-14-26)32(37)24-36(28-16-11-17-29(22-28)41-3)42(39,40)30-18-8-5-9-19-30/h4-20,22,31H,21,23-24H2,1-3H3,(H,34,38)/t31-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 585.73 g/mol, XLogP of 4.59, 12 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)-3-methoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 100675211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).