(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide

C30H37N3O5S — CID 125061684

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
SMILESCOc1cccc(CN(C(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C30H37N3O5S/c1-22-12-10-14-25(18-22)33(39(36,37)27-16-8-7-9-17-27)21-28(34)32(23(2)29(35)31-30(3,4)5)20-24-13-11-15-26(19-24)38-6/h7-19,23H,20-21H2,1-6H3,(H,31,35)/t23-/m1/s1
InChIKeyXYTOFSYIANAGRD-HSZRJFAPSA-N
MW551.71 g/mol
LogP4.53
Rot. Bonds10

About (2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide (PubChem CID 125061684) has the molecular formula C30H37N3O5S and a molecular weight of 551.71 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
PubChem CID125061684
Molecular FormulaC30H37N3O5S
Molecular Weight551.71 g/mol
Exact Mass551.25
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
SMILESCOc1cccc(CN(C(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C30H37N3O5S/c1-22-12-10-14-25(18-22)33(39(36,37)27-16-8-7-9-17-27)21-28(34)32(23(2)29(35)31-30(3,4)5)20-24-13-11-15-26(19-24)38-6/h7-19,23H,20-21H2,1-6H3,(H,31,35)/t23-/m1/s1
InChIKeyXYTOFSYIANAGRD-HSZRJFAPSA-N
XLogP4.53
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500551.71
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
CID 125061494
2-[[2-[N-(benzenesulfonyl)-4-ethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132742313
2-[[2-[N-(benzenesulfonyl)-4-iodoanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132758413
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133153706
2-[[2-[N-(benzenesulfonyl)-3,5-dimethylanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132738354
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133147124
(2R)-N-tert-butyl-2-[(4-methoxyphenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125056226
(2R)-N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 125061221
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide
CID 125054278
2-[[2-[N-(benzenesulfonyl)-3-chloroanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132739967
2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132738905
2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132631517

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide (CID 125061684) is (2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide is COc1cccc(CN(C(=O)CN(c2cccc(C)c2)S(=O)(=O)c2ccccc2)[C@H](C)C(=O)NC(C)(C)C)c1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide?
The InChIKey is XYTOFSYIANAGRD-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H37N3O5S/c1-22-12-10-14-25(18-22)33(39(36,37)27-16-8-7-9-17-27)21-28(34)32(23(2)29(35)31-30(3,4)5)20-24-13-11-15-26(19-24)38-6/h7-19,23H,20-21H2,1-6H3,(H,31,35)/t23-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide has a molecular weight of 551.71 g/mol, XLogP of 4.53, 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)-3-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 125061684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).