(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide

C35H37BrClN3O5S — CID 125102426

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCOc1ccc(Cl)cc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H37BrClN3O5S/c1-35(2,3)38-34(42)31(21-25-11-7-5-8-12-25)39(23-26-15-17-27(36)18-16-26)33(41)24-40(30-22-28(37)19-20-32(30)45-4)46(43,44)29-13-9-6-10-14-29/h5-20,22,31H,21,23-24H2,1-4H3,(H,38,42)/t31-/m1/s1
InChIKeyVTVQSCUOCAFVAU-WJOKGBTCSA-N
MW727.12 g/mol
LogP6.86
Rot. Bonds12

About (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (PubChem CID 125102426) has the molecular formula C35H37BrClN3O5S and a molecular weight of 727.12 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
PubChem CID125102426
Molecular FormulaC35H37BrClN3O5S
Molecular Weight727.12 g/mol
Exact Mass725.13
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCOc1ccc(Cl)cc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C)S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H37BrClN3O5S/c1-35(2,3)38-34(42)31(21-25-11-7-5-8-12-25)39(23-26-15-17-27(36)18-16-26)33(41)24-40(30-22-28(37)19-20-32(30)45-4)46(43,44)29-13-9-6-10-14-29/h5-20,22,31H,21,23-24H2,1-4H3,(H,38,42)/t31-/m1/s1
InChIKeyVTVQSCUOCAFVAU-WJOKGBTCSA-N
XLogP6.86
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500727.12
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125101744
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133146155
(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125101294
(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125086072
2-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133192860
2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-benzylamino]-N-tert-butylbutanamide
CID 132747304
(2R)-N-tert-butyl-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenylpropanamide
CID 125097900
(2R)-N-tert-butyl-2-[[2-(5-chloro-N-(3,4-dimethoxyphenyl)sulfonyl-2-methoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125106800
2-[(4-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propylpropanamide
CID 132647541
(2R)-2-[(4-bromophenyl)methyl-[2-(4-chloro-N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125103930
(2R)-N-tert-butyl-2-[[2-(5-chloro-2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125110137
2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-benzylamino]-N-tert-butyl-3-phenylpropanamide
CID 133146469

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide (CID 125102426) is (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is COc1ccc(Cl)cc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](Cc1ccccc1)C(=O)NC(C)(C)C)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
The InChIKey is VTVQSCUOCAFVAU-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H37BrClN3O5S/c1-35(2,3)38-34(42)31(21-25-11-7-5-8-12-25)39(23-26-15-17-27(36)18-16-26)33(41)24-40(30-22-28(37)19-20-32(30)45-4)46(43,44)29-13-9-6-10-14-29/h5-20,22,31H,21,23-24H2,1-4H3,(H,38,42)/t31-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-5-chloro-2-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide has a molecular weight of 727.12 g/mol, XLogP of 6.86, 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)-5-chloro-2-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide is sourced from PubChem (CID 125102426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).