(2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide

C33H39Cl2N3O5S — CID 125060244

IUPAC(2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](CC)C(=O)NC1CCCC1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H39Cl2N3O5S/c1-4-29(33(40)36-25-10-6-7-11-25)37(21-24-16-19-27(34)28(35)20-24)32(39)22-38(30-12-8-9-13-31(30)43-5-2)44(41,42)26-17-14-23(3)15-18-26/h8-9,12-20,25,29H,4-7,10-11,21-22H2,1-3H3,(H,36,40)/t29-/m1/s1
InChIKeySRSDNBCVYFKMEC-GDLZYMKVSA-N
MW660.66 g/mol
LogP6.76
Rot. Bonds13

About (2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide

(2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide (PubChem CID 125060244) has the molecular formula C33H39Cl2N3O5S and a molecular weight of 660.66 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
PubChem CID125060244
Molecular FormulaC33H39Cl2N3O5S
Molecular Weight660.66 g/mol
Exact Mass659.20
IUPAC Name(2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](CC)C(=O)NC1CCCC1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C33H39Cl2N3O5S/c1-4-29(33(40)36-25-10-6-7-11-25)37(21-24-16-19-27(34)28(35)20-24)32(39)22-38(30-12-8-9-13-31(30)43-5-2)44(41,42)26-17-14-23(3)15-18-26/h8-9,12-20,25,29H,4-7,10-11,21-22H2,1-3H3,(H,36,40)/t29-/m1/s1
InChIKeySRSDNBCVYFKMEC-GDLZYMKVSA-N
XLogP6.76
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.66
LogP ≤ 56.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 125051811
2-[[2-(2-chloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132643489
(2R)-N-cyclohexyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 125053868
2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-methylbutanamide
CID 132695979
(2R)-N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 100577615
(2R)-2-[[2-[N-(benzenesulfonyl)-2-ethoxyanilino]acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclopentylbutanamide
CID 125061396
(2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 125099345
N-cyclopentyl-2-[[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]butanamide
CID 132637252
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2,5-dimethyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide
CID 132642765
(2R)-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 125059505
(2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125057826
N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 132641220

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide?
The IUPAC name of (2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide (CID 125060244) is (2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide.
What is the SMILES notation for (2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide?
The canonical SMILES for (2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide is CCOc1ccccc1N(CC(=O)N(Cc1ccc(Cl)c(Cl)c1)[C@H](CC)C(=O)NC1CCCC1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of (2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide?
The InChIKey is SRSDNBCVYFKMEC-GDLZYMKVSA-N. The full InChI is InChI=1S/C33H39Cl2N3O5S/c1-4-29(33(40)36-25-10-6-7-11-25)37(21-24-16-19-27(34)28(35)20-24)32(39)22-38(30-12-8-9-13-31(30)43-5-2)44(41,42)26-17-14-23(3)15-18-26/h8-9,12-20,25,29H,4-7,10-11,21-22H2,1-3H3,(H,36,40)/t29-/m1/s1.
What are the key properties of (2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide?
(2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide has a molecular weight of 660.66 g/mol, XLogP of 6.76, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]butanamide is sourced from PubChem (CID 125060244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).