(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide

C36H40BrN3O5S — CID 125090576

IUPAC(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCOc1cccc(CN(C(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C36H40BrN3O5S/c1-26-17-19-32(20-18-26)46(43,44)40(30-15-10-14-29(37)23-30)25-34(41)39(24-28-13-9-16-31(21-28)45-5)33(35(42)38-36(2,3)4)22-27-11-7-6-8-12-27/h6-21,23,33H,22,24-25H2,1-5H3,(H,38,42)/t33-/m1/s1
InChIKeyHPSYBOXHHAGAHW-MGBGTMOVSA-N
MW706.70 g/mol
LogP6.52
Rot. Bonds12

About (2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide

(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (PubChem CID 125090576) has the molecular formula C36H40BrN3O5S and a molecular weight of 706.70 g/mol. Its IUPAC name is (2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
PubChem CID125090576
Molecular FormulaC36H40BrN3O5S
Molecular Weight706.70 g/mol
Exact Mass705.19
IUPAC Name(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCOc1cccc(CN(C(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1
InChIInChI=1S/C36H40BrN3O5S/c1-26-17-19-32(20-18-26)46(43,44)40(30-15-10-14-29(37)23-30)25-34(41)39(24-28-13-9-16-31(21-28)45-5)33(35(42)38-36(2,3)4)22-27-11-7-6-8-12-27/h6-21,23,33H,22,24-25H2,1-5H3,(H,38,42)/t33-/m1/s1
InChIKeyHPSYBOXHHAGAHW-MGBGTMOVSA-N
XLogP6.52
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.70
LogP ≤ 56.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-[N-(benzenesulfonyl)-3-bromoanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133197925
N-tert-butyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133197970
(2R)-N-tert-butyl-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125094301
(2R)-N-tert-butyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125103508
(2S)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100547171
N-tert-butyl-2-[(3-methoxyphenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-phenoxyanilino)acetyl]amino]-3-phenylpropanamide
CID 133198147
2-[(3-bromophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133192836
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(3-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133147124
(2R)-N-tert-butyl-2-[[2-(N-(4-chlorophenyl)sulfonyl-3-methylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125091206
N-tert-butyl-2-[[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133197973
2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133146827
2-[(3-bromophenyl)methyl-[2-(3,4-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133192841

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (CID 125090576) is (2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is COc1cccc(CN(C(=O)CN(c2cccc(Br)c2)S(=O)(=O)c2ccc(C)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)c1.
What is the InChIKey of (2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The InChIKey is HPSYBOXHHAGAHW-MGBGTMOVSA-N. The full InChI is InChI=1S/C36H40BrN3O5S/c1-26-17-19-32(20-18-26)46(43,44)40(30-15-10-14-29(37)23-30)25-34(41)39(24-28-13-9-16-31(21-28)45-5)33(35(42)38-36(2,3)4)22-27-11-7-6-8-12-27/h6-21,23,33H,22,24-25H2,1-5H3,(H,38,42)/t33-/m1/s1.
What are the key properties of (2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
(2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide has a molecular weight of 706.70 g/mol, XLogP of 6.52, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(3-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is sourced from PubChem (CID 125090576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).