(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide

C30H36BrN3O6S — CID 125096232

IUPAC(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C30H36BrN3O6S/c1-21(29(36)32-30(2,3)4)33(19-22-11-10-12-23(31)17-22)28(35)20-34(41(37,38)25-13-8-7-9-14-25)24-15-16-26(39-5)27(18-24)40-6/h7-18,21H,19-20H2,1-6H3,(H,32,36)/t21-/m1/s1
InChIKeyDDBZPUUCSWHHAF-OAQYLSRUSA-N
MW646.60 g/mol
LogP4.99
Rot. Bonds11

About (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide

(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide (PubChem CID 125096232) has the molecular formula C30H36BrN3O6S and a molecular weight of 646.60 g/mol. Its IUPAC name is (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide
PubChem CID125096232
Molecular FormulaC30H36BrN3O6S
Molecular Weight646.60 g/mol
Exact Mass645.15
IUPAC Name(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccccc2)cc1OC
InChIInChI=1S/C30H36BrN3O6S/c1-21(29(36)32-30(2,3)4)33(19-22-11-10-12-23(31)17-22)28(35)20-34(41(37,38)25-13-8-7-9-14-25)24-15-16-26(39-5)27(18-24)40-6/h7-18,21H,19-20H2,1-6H3,(H,32,36)/t21-/m1/s1
InChIKeyDDBZPUUCSWHHAF-OAQYLSRUSA-N
XLogP4.99
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500646.60
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide
CID 125112684
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide
CID 125111118
2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-tert-butylpropanamide
CID 132746055
2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-(2-phenylethyl)amino]-N-tert-butylpropanamide
CID 132746052
(2R)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125095924
2-[[2-[N-(benzenesulfonyl)-4-nitroanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133145846
(2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 125099758
(2R)-2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
CID 125061494
2-[[2-[N-(benzenesulfonyl)-2-ethylanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide
CID 133145818
(2R)-2-[[2-[N-(benzenesulfonyl)-3-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-tert-butylpropanamide
CID 125061684
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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide?
The IUPAC name of (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide (CID 125096232) is (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide.
What is the SMILES notation for (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide?
The canonical SMILES for (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide is COc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC(C)(C)C)S(=O)(=O)c2ccccc2)cc1OC.
What is the InChIKey of (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide?
The InChIKey is DDBZPUUCSWHHAF-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H36BrN3O6S/c1-21(29(36)32-30(2,3)4)33(19-22-11-10-12-23(31)17-22)28(35)20-34(41(37,38)25-13-8-7-9-14-25)24-15-16-26(39-5)27(18-24)40-6/h7-18,21H,19-20H2,1-6H3,(H,32,36)/t21-/m1/s1.
What are the key properties of (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide?
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide has a molecular weight of 646.60 g/mol, XLogP of 4.99, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-N-tert-butylpropanamide is sourced from PubChem (CID 125096232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).