(2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide

C32H38BrN3O6S — CID 125090011

IUPAC(2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
SMILESCOc1ccc(OC)c(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC2CCCC2)S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C32H38BrN3O6S/c1-22-12-15-28(16-13-22)43(39,40)36(29-19-27(41-3)14-17-30(29)42-4)21-31(37)35(20-24-8-7-9-25(33)18-24)23(2)32(38)34-26-10-5-6-11-26/h7-9,12-19,23,26H,5-6,10-11,20-21H2,1-4H3,(H,34,38)/t23-/m1/s1
InChIKeyHFZJDFMQRAFHOY-HSZRJFAPSA-N
MW672.64 g/mol
LogP5.45
Rot. Bonds12

About (2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide

(2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide (PubChem CID 125090011) has the molecular formula C32H38BrN3O6S and a molecular weight of 672.64 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
PubChem CID125090011
Molecular FormulaC32H38BrN3O6S
Molecular Weight672.64 g/mol
Exact Mass671.17
IUPAC Name(2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
SMILESCOc1ccc(OC)c(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC2CCCC2)S(=O)(=O)c2ccc(C)cc2)c1
InChIInChI=1S/C32H38BrN3O6S/c1-22-12-15-28(16-13-22)43(39,40)36(29-19-27(41-3)14-17-30(29)42-4)21-31(37)35(20-24-8-7-9-25(33)18-24)23(2)32(38)34-26-10-5-6-11-26/h7-9,12-19,23,26H,5-6,10-11,20-21H2,1-4H3,(H,34,38)/t23-/m1/s1
InChIKeyHFZJDFMQRAFHOY-HSZRJFAPSA-N
XLogP5.45
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.64
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125057917
2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175110
(2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125076898
2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 132638918
N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132639438
(2R)-2-[(3-bromophenyl)methyl-[2-(3,4-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125100601
(2R)-N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125053840
N-cyclohexyl-2-[[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]propanamide
CID 132636590
(2R)-N-cyclopentyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonyl-2,5-dimethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125054780
(2R)-N-cyclopentyl-2-[(2,6-dichlorophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125057428
N-cyclohexyl-2-[[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]butanamide
CID 132641593
(2S)-2-[(3-chlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100550014

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide (CID 125090011) is (2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for (2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide is COc1ccc(OC)c(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](C)C(=O)NC2CCCC2)S(=O)(=O)c2ccc(C)cc2)c1.
What is the InChIKey of (2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?
The InChIKey is HFZJDFMQRAFHOY-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H38BrN3O6S/c1-22-12-15-28(16-13-22)43(39,40)36(29-19-27(41-3)14-17-30(29)42-4)21-31(37)35(20-24-8-7-9-25(33)18-24)23(2)32(38)34-26-10-5-6-11-26/h7-9,12-19,23,26H,5-6,10-11,20-21H2,1-4H3,(H,34,38)/t23-/m1/s1.
What are the key properties of (2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?
(2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide has a molecular weight of 672.64 g/mol, XLogP of 5.45, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 125090011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).