(2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide

C24H32BrN3O5S — CID 125084060

IUPAC(2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCOc1cccc(CN(C(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1
InChIInChI=1S/C24H32BrN3O5S/c1-17(2)14-26-24(30)18(3)27(15-19-7-6-8-22(13-19)33-4)23(29)16-28(34(5,31)32)21-11-9-20(25)10-12-21/h6-13,17-18H,14-16H2,1-5H3,(H,26,30)/t18-/m1/s1
InChIKeyYPHZZUNCVXKLAS-GOSISDBHSA-N
MW554.51 g/mol
LogP3.41
Rot. Bonds11

About (2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide

(2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 125084060) has the molecular formula C24H32BrN3O5S and a molecular weight of 554.51 g/mol. Its IUPAC name is (2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID125084060
Molecular FormulaC24H32BrN3O5S
Molecular Weight554.51 g/mol
Exact Mass553.12
IUPAC Name(2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
SMILESCOc1cccc(CN(C(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1
InChIInChI=1S/C24H32BrN3O5S/c1-17(2)14-26-24(30)18(3)27(15-19-7-6-8-22(13-19)33-4)23(29)16-28(34(5,31)32)21-11-9-20(25)10-12-21/h6-13,17-18H,14-16H2,1-5H3,(H,26,30)/t18-/m1/s1
InChIKeyYPHZZUNCVXKLAS-GOSISDBHSA-N
XLogP3.41
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.51
LogP ≤ 53.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-ethylpropanamide
CID 132684070
(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125068089
(2R)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 125090569
(2S)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 100715207
(2R)-2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125084007
2-[(3-bromophenyl)methyl-[2-(3,4-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211375
(2S)-2-[(3-chlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100715220
2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133225388
(2R)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 125067351
(2R)-2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125070142
(2R)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100518905
(2R)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100728414

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of (2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide (CID 125084060) is (2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for (2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide is COc1cccc(CN(C(=O)CN(c2ccc(Br)cc2)S(C)(=O)=O)[C@H](C)C(=O)NCC(C)C)c1.
What is the InChIKey of (2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is YPHZZUNCVXKLAS-GOSISDBHSA-N. The full InChI is InChI=1S/C24H32BrN3O5S/c1-17(2)14-26-24(30)18(3)27(15-19-7-6-8-22(13-19)33-4)23(29)16-28(34(5,31)32)21-11-9-20(25)10-12-21/h6-13,17-18H,14-16H2,1-5H3,(H,26,30)/t18-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide?
(2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 554.51 g/mol, XLogP of 3.41, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 125084060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).