(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylpropanamide

C31H39N3O5S — CID 125069685

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylpropanamide
SMILESCOc1ccc(C)cc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](C)C(=O)NC(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H39N3O5S/c1-22-13-16-25(17-14-22)20-33(24(3)30(36)32-31(4,5)6)29(35)21-34(27-19-23(2)15-18-28(27)39-7)40(37,38)26-11-9-8-10-12-26/h8-19,24H,20-21H2,1-7H3,(H,32,36)/t24-/m1/s1
InChIKeyBWVKFDBIYCGFSM-XMMPIXPASA-N
MW565.74 g/mol
LogP4.84
Rot. Bonds10

About (2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylpropanamide (PubChem CID 125069685) has the molecular formula C31H39N3O5S and a molecular weight of 565.74 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylpropanamide
PubChem CID125069685
Molecular FormulaC31H39N3O5S
Molecular Weight565.74 g/mol
Exact Mass565.26
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylpropanamide
SMILESCOc1ccc(C)cc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](C)C(=O)NC(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C31H39N3O5S/c1-22-13-16-25(17-14-22)20-33(24(3)30(36)32-31(4,5)6)29(35)21-34(27-19-23(2)15-18-28(27)39-7)40(37,38)26-11-9-8-10-12-26/h8-19,24H,20-21H2,1-7H3,(H,32,36)/t24-/m1/s1
InChIKeyBWVKFDBIYCGFSM-XMMPIXPASA-N
XLogP4.84
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.74
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[benzyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125101975
N-tert-butyl-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132745656
2-[[2-[N-(benzenesulfonyl)-2,5-dimethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132746041
(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 125091400
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 125051551
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide
CID 125056547
2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132746055
N-tert-butyl-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132745654
2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132738905
2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-benzylamino]-N-tert-butyl-3-phenylpropanamide
CID 133146469
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100542707
(2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125099758

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylpropanamide (CID 125069685) is (2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylpropanamide is COc1ccc(C)cc1N(CC(=O)N(Cc1ccc(C)cc1)[C@H](C)C(=O)NC(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylpropanamide?
The InChIKey is BWVKFDBIYCGFSM-XMMPIXPASA-N. The full InChI is InChI=1S/C31H39N3O5S/c1-22-13-16-25(17-14-22)20-33(24(3)30(36)32-31(4,5)6)29(35)21-34(27-19-23(2)15-18-28(27)39-7)40(37,38)26-11-9-8-10-12-26/h8-19,24H,20-21H2,1-7H3,(H,32,36)/t24-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylpropanamide has a molecular weight of 565.74 g/mol, XLogP of 4.84, 10 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-methoxy-5-methylanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 125069685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).