(2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide

C29H39Cl2N3O5S — CID 125054619

IUPAC(2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
SMILESCCOc1ccc(N(CCCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](CC)C(=O)NC2CCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C29H39Cl2N3O5S/c1-4-27(29(36)32-23-9-6-7-10-23)33(20-21-12-13-22(30)19-26(21)31)28(35)11-8-18-34(40(3,37)38)24-14-16-25(17-15-24)39-5-2/h12-17,19,23,27H,4-11,18,20H2,1-3H3,(H,32,36)/t27-/m1/s1
InChIKeyGPHBPNGTDUYIDN-HHHXNRCGSA-N
MW612.62 g/mol
LogP5.80
Rot. Bonds14

About (2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide

(2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide (PubChem CID 125054619) has the molecular formula C29H39Cl2N3O5S and a molecular weight of 612.62 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
PubChem CID125054619
Molecular FormulaC29H39Cl2N3O5S
Molecular Weight612.62 g/mol
Exact Mass611.20
IUPAC Name(2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
SMILESCCOc1ccc(N(CCCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](CC)C(=O)NC2CCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C29H39Cl2N3O5S/c1-4-27(29(36)32-23-9-6-7-10-23)33(20-21-12-13-22(30)19-26(21)31)28(35)11-8-18-34(40(3,37)38)24-14-16-25(17-15-24)39-5-2/h12-17,19,23,27H,4-11,18,20H2,1-3H3,(H,32,36)/t27-/m1/s1
InChIKeyGPHBPNGTDUYIDN-HHHXNRCGSA-N
XLogP5.80
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.62
LogP ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132637900
2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132640187
N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 132640234
N-[(2,4-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125073207
2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-propan-2-ylbutanamide
CID 132744089
N-[(2,4-dichlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 100502523
N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 132632409
N-[(2-chlorophenyl)methyl]-N-[1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 132631712
2-[(2,4-dichlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-methylbutanamide
CID 132687173
2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132633482
2-[4-(4-chlorophenoxy)butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132625179
(2R)-2-[4-(4-chlorophenoxy)butanoyl-[(2,4-dichlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100573855

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The IUPAC name of (2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide (CID 125054619) is (2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide.
What is the SMILES notation for (2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The canonical SMILES for (2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide is CCOc1ccc(N(CCCC(=O)N(Cc2ccc(Cl)cc2Cl)[C@H](CC)C(=O)NC2CCCC2)S(C)(=O)=O)cc1.
What is the InChIKey of (2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide?
The InChIKey is GPHBPNGTDUYIDN-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H39Cl2N3O5S/c1-4-27(29(36)32-23-9-6-7-10-23)33(20-21-12-13-22(30)19-26(21)31)28(35)11-8-18-34(40(3,37)38)24-14-16-25(17-15-24)39-5-2/h12-17,19,23,27H,4-11,18,20H2,1-3H3,(H,32,36)/t27-/m1/s1.
What are the key properties of (2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide?
(2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide has a molecular weight of 612.62 g/mol, XLogP of 5.80, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclopentyl-2-[(2,4-dichlorophenyl)methyl-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl]amino]butanamide is sourced from PubChem (CID 125054619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).