methyl 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-[(4-methoxybenzoyl)amino]ethyl]cyclopentanecarbonyl]amino]propanoate

C33H35Cl2N3O6 — CID 22660133

IUPACmethyl 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-[(4-methoxybenzoyl)amino]ethyl]cyclopentanecarbonyl]amino]propanoate
SMILESCOC(=O)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CCNC(=O)c2ccc(OC)cc2)CCCC1
InChIInChI=1S/C33H35Cl2N3O6/c1-43-24-14-10-22(11-15-24)29(39)36-19-18-33(16-3-4-17-33)32(42)38-27(31(41)44-2)20-21-8-12-23(13-9-21)37-30(40)28-25(34)6-5-7-26(28)35/h5-15,27H,3-4,16-20H2,1-2H3,(H,36,39)(H,37,40)(H,38,42)
InChIKeyVPKFLNFBZGUVPM-UHFFFAOYSA-N
MW640.56 g/mol
LogP5.84
Rot. Bonds12

About methyl 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-[(4-methoxybenzoyl)amino]ethyl]cyclopentanecarbonyl]amino]propanoate

methyl 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-[(4-methoxybenzoyl)amino]ethyl]cyclopentanecarbonyl]amino]propanoate (PubChem CID 22660133) has the molecular formula C33H35Cl2N3O6 and a molecular weight of 640.56 g/mol. Its IUPAC name is methyl 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-[(4-methoxybenzoyl)amino]ethyl]cyclopentanecarbonyl]amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-[(4-methoxybenzoyl)amino]ethyl]cyclopentanecarbonyl]amino]propanoate
PubChem CID22660133
Molecular FormulaC33H35Cl2N3O6
Molecular Weight640.56 g/mol
Exact Mass639.19
IUPAC Namemethyl 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-[(4-methoxybenzoyl)amino]ethyl]cyclopentanecarbonyl]amino]propanoate
SMILESCOC(=O)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CCNC(=O)c2ccc(OC)cc2)CCCC1
InChIInChI=1S/C33H35Cl2N3O6/c1-43-24-14-10-22(11-15-24)29(39)36-19-18-33(16-3-4-17-33)32(42)38-27(31(41)44-2)20-21-8-12-23(13-9-21)37-30(40)28-25(34)6-5-7-26(28)35/h5-15,27H,3-4,16-20H2,1-2H3,(H,36,39)(H,37,40)(H,38,42)
InChIKeyVPKFLNFBZGUVPM-UHFFFAOYSA-N
XLogP5.84
TPSA122.83 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.56
LogP ≤ 55.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze methyl 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-[(4-methoxybenzoyl)amino]ethyl]cyclopentanecarbonyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-(methylcarbamoylamino)ethyl]cyclopentanecarbonyl]amino]propanoic acid;methyl 2-[[1-(2-aminoethyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 162002556
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[(4-methoxyphenyl)methyl]cyclohexanecarbonyl]amino]propanoic acid
CID 22660197
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[(4-methoxyphenyl)methyl]cyclohexanecarbonyl]amino]propanoic acid;molecular hydrogen
CID 158017160
methyl 2-[[1-(2-aminoethyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;methyl 2-[[1-(2-azidoethyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 161487501
(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-(methanesulfonamido)ethyl]cyclopentanecarbonyl]amino]propanoic acid
CID 10196654
methyl 2-[[1-(4-aminobutyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate;methyl 2-[[1-(4-azidobutyl)cyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 159461712
2-morpholin-4-ylethyl (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]propanoate
CID 10129279
2,6-dichloro-N-[4-[2-[[1-(2-methoxyethyl)cyclopentanecarbothioyl]amino]-3-oxobutyl]phenyl]benzamide
CID 22954332
3-[[4-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-[2-[1-[[(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-1-methoxy-1-oxopropan-2-yl]carbamoyl]cyclopentyl]ethylamino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]amino]propyl-(2,3-dihexadecoxypropyl)-dimethylazanium
CID 89458674
(2S)-2-[[1-(2-acetamidoethyl)cyclopentanecarbonyl]amino]-3-[4-[[(2R)-2-amino-3-(4-methoxyphenyl)-3-oxopropyl]amino]phenyl]propanoic acid
CID 70082800
2,6-dichloro-N-[4-[2-[[1-(3-methylsulfonylpropyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide
CID 23531234
2,6-dichloro-N-[4-[2-[[1-(3-methylsulfanylpropyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide
CID 23531232

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-[(4-methoxybenzoyl)amino]ethyl]cyclopentanecarbonyl]amino]propanoate?
The IUPAC name of methyl 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-[(4-methoxybenzoyl)amino]ethyl]cyclopentanecarbonyl]amino]propanoate (CID 22660133) is methyl 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-[(4-methoxybenzoyl)amino]ethyl]cyclopentanecarbonyl]amino]propanoate.
What is the SMILES notation for methyl 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-[(4-methoxybenzoyl)amino]ethyl]cyclopentanecarbonyl]amino]propanoate?
The canonical SMILES for methyl 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-[(4-methoxybenzoyl)amino]ethyl]cyclopentanecarbonyl]amino]propanoate is COC(=O)C(Cc1ccc(NC(=O)c2c(Cl)cccc2Cl)cc1)NC(=O)C1(CCNC(=O)c2ccc(OC)cc2)CCCC1.
What is the InChIKey of methyl 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-[(4-methoxybenzoyl)amino]ethyl]cyclopentanecarbonyl]amino]propanoate?
The InChIKey is VPKFLNFBZGUVPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H35Cl2N3O6/c1-43-24-14-10-22(11-15-24)29(39)36-19-18-33(16-3-4-17-33)32(42)38-27(31(41)44-2)20-21-8-12-23(13-9-21)37-30(40)28-25(34)6-5-7-26(28)35/h5-15,27H,3-4,16-20H2,1-2H3,(H,36,39)(H,37,40)(H,38,42).
What are the key properties of methyl 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-[(4-methoxybenzoyl)amino]ethyl]cyclopentanecarbonyl]amino]propanoate?
methyl 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-[(4-methoxybenzoyl)amino]ethyl]cyclopentanecarbonyl]amino]propanoate has a molecular weight of 640.56 g/mol, XLogP of 5.84, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-[(4-methoxybenzoyl)amino]ethyl]cyclopentanecarbonyl]amino]propanoate is sourced from PubChem (CID 22660133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).