(2R)-2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide

C32H38BrN3O5S2 — CID 125101299

IUPAC(2R)-2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC2CCCC2)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C32H38BrN3O5S2/c1-4-41-28-15-13-27(14-16-28)36(43(39,40)30-19-17-29(42-3)18-20-30)22-31(37)35(21-24-9-11-25(33)12-10-24)23(2)32(38)34-26-7-5-6-8-26/h9-20,23,26H,4-8,21-22H2,1-3H3,(H,34,38)/t23-/m1/s1
InChIKeyUMEGCLVSFXNFJL-HSZRJFAPSA-N
MW688.71 g/mol
LogP6.24
Rot. Bonds13

About (2R)-2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide

(2R)-2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide (PubChem CID 125101299) has the molecular formula C32H38BrN3O5S2 and a molecular weight of 688.71 g/mol. Its IUPAC name is (2R)-2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
PubChem CID125101299
Molecular FormulaC32H38BrN3O5S2
Molecular Weight688.71 g/mol
Exact Mass687.14
IUPAC Name(2R)-2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC2CCCC2)S(=O)(=O)c2ccc(SC)cc2)cc1
InChIInChI=1S/C32H38BrN3O5S2/c1-4-41-28-15-13-27(14-16-28)36(43(39,40)30-19-17-29(42-3)18-20-30)22-31(37)35(21-24-9-11-25(33)12-10-24)23(2)32(38)34-26-7-5-6-8-26/h9-20,23,26H,4-8,21-22H2,1-3H3,(H,34,38)/t23-/m1/s1
InChIKeyUMEGCLVSFXNFJL-HSZRJFAPSA-N
XLogP6.24
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.71
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[(4-chlorophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125061233
(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125060581
(2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100568766
(2R)-2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125101741
2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175087
(2R)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125060987
(2R)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 125050594
(2R)-N-cyclohexyl-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 125051311
(2R)-N-cyclopentyl-2-[[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 125095474
(2R)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylbutanamide
CID 125062482
(2R)-2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125098716
(2S)-2-[benzyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylbutanamide
CID 100525131

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide (CID 125101299) is (2R)-2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for (2R)-2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for (2R)-2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide is CCOc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](C)C(=O)NC2CCCC2)S(=O)(=O)c2ccc(SC)cc2)cc1.
What is the InChIKey of (2R)-2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?
The InChIKey is UMEGCLVSFXNFJL-HSZRJFAPSA-N. The full InChI is InChI=1S/C32H38BrN3O5S2/c1-4-41-28-15-13-27(14-16-28)36(43(39,40)30-19-17-29(42-3)18-20-30)22-31(37)35(21-24-9-11-25(33)12-10-24)23(2)32(38)34-26-7-5-6-8-26/h9-20,23,26H,4-8,21-22H2,1-3H3,(H,34,38)/t23-/m1/s1.
What are the key properties of (2R)-2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?
(2R)-2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide has a molecular weight of 688.71 g/mol, XLogP of 6.24, 13 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-(4-ethoxy-N-(4-methylsulfanylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 125101299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).