2-morpholin-4-ylethyl (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]propanoate

C31H39Cl2N3O6 — CID 10129279

IUPAC2-morpholin-4-ylethyl (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]propanoate
SMILESCOCCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)OCCN2CCOCC2)CCCC1
InChIInChI=1S/C31H39Cl2N3O6/c1-40-17-13-31(11-2-3-12-31)30(39)35-26(29(38)42-20-16-36-14-18-41-19-15-36)21-22-7-9-23(10-8-22)34-28(37)27-24(32)5-4-6-25(27)33/h4-10,26H,2-3,11-21H2,1H3,(H,34,37)(H,35,39)/t26-/m0/s1
InChIKeyGXICOESLRRUCKW-SANMLTNESA-N
MW620.57 g/mol
LogP4.75
Rot. Bonds13

About 2-morpholin-4-ylethyl (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]propanoate

2-morpholin-4-ylethyl (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]propanoate (PubChem CID 10129279) has the molecular formula C31H39Cl2N3O6 and a molecular weight of 620.57 g/mol. Its IUPAC name is 2-morpholin-4-ylethyl (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]propanoate.

Molecular Properties

Compound Name2-morpholin-4-ylethyl (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]propanoate
PubChem CID10129279
Molecular FormulaC31H39Cl2N3O6
Molecular Weight620.57 g/mol
Exact Mass619.22
IUPAC Name2-morpholin-4-ylethyl (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]propanoate
SMILESCOCCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)OCCN2CCOCC2)CCCC1
InChIInChI=1S/C31H39Cl2N3O6/c1-40-17-13-31(11-2-3-12-31)30(39)35-26(29(38)42-20-16-36-14-18-41-19-15-36)21-22-7-9-23(10-8-22)34-28(37)27-24(32)5-4-6-25(27)33/h4-10,26H,2-3,11-21H2,1H3,(H,34,37)(H,35,39)/t26-/m0/s1
InChIKeyGXICOESLRRUCKW-SANMLTNESA-N
XLogP4.75
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.57
LogP ≤ 54.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2,6-dichloro-N-[4-[2-[[1-(2-morpholin-4-ylethyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide
CID 23531224
2,6-dichloro-N-[4-[2-[[1-(2-methoxyethyl)cyclopentanecarbothioyl]amino]-3-oxobutyl]phenyl]benzamide
CID 22954332
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
methyl 3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-[(4-methoxybenzoyl)amino]ethyl]cyclopentanecarbonyl]amino]propanoate
CID 22660133
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
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
(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[2-(methanesulfonamido)ethyl]cyclopentanecarbonyl]amino]propanoic acid
CID 10196654
3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-[(4-methoxyphenyl)methyl]cyclohexanecarbonyl]amino]propanoic acid;molecular hydrogen
CID 158017160
(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(2-methylsulfanylethyl)cyclopentanecarbonyl]amino]propanoic acid;(2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(2-methylsulfinylethyl)cyclopentanecarbonyl]amino]propanoic acid
CID 159448138
2,6-dichloro-N-[4-[2-[[1-(3-methylsulfanylpropyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide
CID 23531232
2,6-dichloro-N-[4-[2-[[1-(3-methylsulfonylpropyl)cyclopentanecarbonyl]amino]propyl]phenyl]benzamide
CID 23531234

Frequently Asked Questions

What is the IUPAC name of 2-morpholin-4-ylethyl (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]propanoate?
The IUPAC name of 2-morpholin-4-ylethyl (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]propanoate (CID 10129279) is 2-morpholin-4-ylethyl (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]propanoate.
What is the SMILES notation for 2-morpholin-4-ylethyl (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]propanoate?
The canonical SMILES for 2-morpholin-4-ylethyl (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]propanoate is COCCC1(C(=O)N[C@@H](Cc2ccc(NC(=O)c3c(Cl)cccc3Cl)cc2)C(=O)OCCN2CCOCC2)CCCC1.
What is the InChIKey of 2-morpholin-4-ylethyl (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]propanoate?
The InChIKey is GXICOESLRRUCKW-SANMLTNESA-N. The full InChI is InChI=1S/C31H39Cl2N3O6/c1-40-17-13-31(11-2-3-12-31)30(39)35-26(29(38)42-20-16-36-14-18-41-19-15-36)21-22-7-9-23(10-8-22)34-28(37)27-24(32)5-4-6-25(27)33/h4-10,26H,2-3,11-21H2,1H3,(H,34,37)(H,35,39)/t26-/m0/s1.
What are the key properties of 2-morpholin-4-ylethyl (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]propanoate?
2-morpholin-4-ylethyl (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]propanoate has a molecular weight of 620.57 g/mol, XLogP of 4.75, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-morpholin-4-ylethyl (2S)-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]-2-[[1-(2-methoxyethyl)cyclopentanecarbonyl]amino]propanoate is sourced from PubChem (CID 10129279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).