(2R)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

C37H40BrN3O6S — CID 125103569

IUPAC(2R)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c2ccccc2)cc1OC
InChIInChI=1S/C37H40BrN3O6S/c1-46-34-22-21-32(24-35(34)47-2)48(44,45)41(31-15-7-4-8-16-31)26-36(42)40(25-28-17-19-29(38)20-18-28)33(23-27-11-5-3-6-12-27)37(43)39-30-13-9-10-14-30/h3-8,11-12,15-22,24,30,33H,9-10,13-14,23,25-26H2,1-2H3,(H,39,43)/t33-/m1/s1
InChIKeyXCIYJXOCMZUODZ-MGBGTMOVSA-N
MW734.71 g/mol
LogP6.36
Rot. Bonds14

About (2R)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

(2R)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 125103569) has the molecular formula C37H40BrN3O6S and a molecular weight of 734.71 g/mol. Its IUPAC name is (2R)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID125103569
Molecular FormulaC37H40BrN3O6S
Molecular Weight734.71 g/mol
Exact Mass733.18
IUPAC Name(2R)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESCOc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c2ccccc2)cc1OC
InChIInChI=1S/C37H40BrN3O6S/c1-46-34-22-21-32(24-35(34)47-2)48(44,45)41(31-15-7-4-8-16-31)26-36(42)40(25-28-17-19-29(38)20-18-28)33(23-27-11-5-3-6-12-27)37(43)39-30-13-9-10-14-30/h3-8,11-12,15-22,24,30,33H,9-10,13-14,23,25-26H2,1-2H3,(H,39,43)/t33-/m1/s1
InChIKeyXCIYJXOCMZUODZ-MGBGTMOVSA-N
XLogP6.36
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500734.71
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133263518
(2S)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100525713
(2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125092537
N-cyclopentyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133261457
(2R)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-3,5-dimethylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125092914
(2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 125088915
(2S)-2-[benzyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100525696
(2S)-2-[(3-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100597708
(2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125080997
(2R)-2-[[2-[N-(benzenesulfonyl)-3,4-dimethoxyanilino]acetyl]-benzylamino]-N-cyclopentyl-3-phenylpropanamide
CID 125095940
(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 125087416
(2R)-N-cyclohexyl-2-[[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125069321

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 125103569) is (2R)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is COc1ccc(S(=O)(=O)N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](Cc2ccccc2)C(=O)NC2CCCC2)c2ccccc2)cc1OC.
What is the InChIKey of (2R)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is XCIYJXOCMZUODZ-MGBGTMOVSA-N. The full InChI is InChI=1S/C37H40BrN3O6S/c1-46-34-22-21-32(24-35(34)47-2)48(44,45)41(31-15-7-4-8-16-31)26-36(42)40(25-28-17-19-29(38)20-18-28)33(23-27-11-5-3-6-12-27)37(43)39-30-13-9-10-14-30/h3-8,11-12,15-22,24,30,33H,9-10,13-14,23,25-26H2,1-2H3,(H,39,43)/t33-/m1/s1.
What are the key properties of (2R)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
(2R)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 734.71 g/mol, XLogP of 6.36, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 125103569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).