(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide

C33H40BrN3O5S — CID 125056049

IUPAC(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](CC)C(=O)NC2CCCC2)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C33H40BrN3O5S/c1-4-31(33(39)35-27-12-8-9-13-27)36(22-25-11-7-6-10-24(25)3)32(38)23-37(28-16-18-29(19-17-28)42-5-2)43(40,41)30-20-14-26(34)15-21-30/h6-7,10-11,14-21,27,31H,4-5,8-9,12-13,22-23H2,1-3H3,(H,35,39)/t31-/m1/s1
InChIKeyIWWSLUBGRZMYMW-WJOKGBTCSA-N
MW670.67 g/mol
LogP6.22
Rot. Bonds13

About (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide

(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide (PubChem CID 125056049) has the molecular formula C33H40BrN3O5S and a molecular weight of 670.67 g/mol. Its IUPAC name is (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
PubChem CID125056049
Molecular FormulaC33H40BrN3O5S
Molecular Weight670.67 g/mol
Exact Mass669.19
IUPAC Name(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](CC)C(=O)NC2CCCC2)S(=O)(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C33H40BrN3O5S/c1-4-31(33(39)35-27-12-8-9-13-27)36(22-25-11-7-6-10-24(25)3)32(38)23-37(28-16-18-29(19-17-28)42-5-2)43(40,41)30-20-14-26(34)15-21-30/h6-7,10-11,14-21,27,31H,4-5,8-9,12-13,22-23H2,1-3H3,(H,35,39)/t31-/m1/s1
InChIKeyIWWSLUBGRZMYMW-WJOKGBTCSA-N
XLogP6.22
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.67
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-N-cyclopentyl-2-[[2-(N-(4-ethoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 125058596
(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125061370
2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132646624
(2S)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 100659310
2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-tert-butylbutanamide
CID 132758052
N-cyclohexyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 132625918
(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 125051252
(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 125052526
(2S)-2-[[2-(4-chloro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100531993
2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 132642222
(2R)-2-[(2-chlorophenyl)methyl-[2-(N-(4-chlorophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 125050001
2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132644559

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide?
The IUPAC name of (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide (CID 125056049) is (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide.
What is the SMILES notation for (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide?
The canonical SMILES for (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide is CCOc1ccc(N(CC(=O)N(Cc2ccccc2C)[C@H](CC)C(=O)NC2CCCC2)S(=O)(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide?
The InChIKey is IWWSLUBGRZMYMW-WJOKGBTCSA-N. The full InChI is InChI=1S/C33H40BrN3O5S/c1-4-31(33(39)35-27-12-8-9-13-27)36(22-25-11-7-6-10-24(25)3)32(38)23-37(28-16-18-29(19-17-28)42-5-2)43(40,41)30-20-14-26(34)15-21-30/h6-7,10-11,14-21,27,31H,4-5,8-9,12-13,22-23H2,1-3H3,(H,35,39)/t31-/m1/s1.
What are the key properties of (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide?
(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide has a molecular weight of 670.67 g/mol, XLogP of 6.22, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(2-methylphenyl)methyl]amino]-N-cyclopentylbutanamide is sourced from PubChem (CID 125056049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).