(2R)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide

C30H34BrCl2N3O5S — CID 125055423

IUPAC(2R)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)(C)C)c2ccc(C)cc2)cc1Br
InChIInChI=1S/C30H34BrCl2N3O5S/c1-19-10-12-21(13-11-19)36(42(39,40)22-14-15-27(41-6)24(31)16-22)18-28(37)35(20(2)29(38)34-30(3,4)5)17-23-25(32)8-7-9-26(23)33/h7-16,20H,17-18H2,1-6H3,(H,34,38)/t20-/m1/s1
InChIKeyJJPOSZZBIPBJLL-HXUWFJFHSA-N
MW699.50 g/mol
LogP6.60
Rot. Bonds10

About (2R)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide

(2R)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide (PubChem CID 125055423) has the molecular formula C30H34BrCl2N3O5S and a molecular weight of 699.50 g/mol. Its IUPAC name is (2R)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide
PubChem CID125055423
Molecular FormulaC30H34BrCl2N3O5S
Molecular Weight699.50 g/mol
Exact Mass697.08
IUPAC Name(2R)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)(C)C)c2ccc(C)cc2)cc1Br
InChIInChI=1S/C30H34BrCl2N3O5S/c1-19-10-12-21(13-11-19)36(42(39,40)22-14-15-27(41-6)24(31)16-22)18-28(37)35(20(2)29(38)34-30(3,4)5)17-23-25(32)8-7-9-26(23)33/h7-16,20H,17-18H2,1-6H3,(H,34,38)/t20-/m1/s1
InChIKeyJJPOSZZBIPBJLL-HXUWFJFHSA-N
XLogP6.60
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.50
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125053409
(2S)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125094232
N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132751474
N-tert-butyl-2-[[2-(4-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
CID 132754801
(2R)-N-tert-butyl-2-[[2-(3-chloro-4-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]propanamide
CID 125050106
2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132647500
(2S)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100585198
(2R)-N-tert-butyl-2-[(2,6-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-3-phenylpropanamide
CID 125086633
N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]butanamide
CID 132645329
N-tert-butyl-2-[(3,4-dichlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 132757514
2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133201344
(2R)-N-tert-butyl-2-[[2-(3-chloro-4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 125068819

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide?
The IUPAC name of (2R)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide (CID 125055423) is (2R)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide?
The canonical SMILES for (2R)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2c(Cl)cccc2Cl)[C@H](C)C(=O)NC(C)(C)C)c2ccc(C)cc2)cc1Br.
What is the InChIKey of (2R)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide?
The InChIKey is JJPOSZZBIPBJLL-HXUWFJFHSA-N. The full InChI is InChI=1S/C30H34BrCl2N3O5S/c1-19-10-12-21(13-11-19)36(42(39,40)22-14-15-27(41-6)24(31)16-22)18-28(37)35(20(2)29(38)34-30(3,4)5)17-23-25(32)8-7-9-26(23)33/h7-16,20H,17-18H2,1-6H3,(H,34,38)/t20-/m1/s1.
What are the key properties of (2R)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide?
(2R)-2-[[2-(N-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide has a molecular weight of 699.50 g/mol, XLogP of 6.60, 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-(3-bromo-4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 125055423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).