N-[(2S,4S)-5-amino-1-(methoxymethoxy)-5-oxo-4-(pyridin-3-ylmethyl)pentan-2-yl]-4-(4-chlorophenyl)-N-methylbenzamide

C27H30ClN3O4 — CID 163985590

IUPACN-[(2S,4S)-5-amino-1-(methoxymethoxy)-5-oxo-4-(pyridin-3-ylmethyl)pentan-2-yl]-4-(4-chlorophenyl)-N-methylbenzamide
SMILESCOCOC[C@H](C[C@H](Cc1cccnc1)C(N)=O)N(C)C(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H30ClN3O4/c1-31(27(33)22-7-5-20(6-8-22)21-9-11-24(28)12-10-21)25(17-35-18-34-2)15-23(26(29)32)14-19-4-3-13-30-16-19/h3-13,16,23,25H,14-15,17-18H2,1-2H3,(H2,29,32)/t23-,25-/m0/s1
InChIKeyTWAFAOXPYJHLMW-ZCYQVOJMSA-N
MW496.01 g/mol
LogP4.20
Rot. Bonds12

About N-[(2S,4S)-5-amino-1-(methoxymethoxy)-5-oxo-4-(pyridin-3-ylmethyl)pentan-2-yl]-4-(4-chlorophenyl)-N-methylbenzamide

N-[(2S,4S)-5-amino-1-(methoxymethoxy)-5-oxo-4-(pyridin-3-ylmethyl)pentan-2-yl]-4-(4-chlorophenyl)-N-methylbenzamide (PubChem CID 163985590) has the molecular formula C27H30ClN3O4 and a molecular weight of 496.01 g/mol. Its IUPAC name is N-[(2S,4S)-5-amino-1-(methoxymethoxy)-5-oxo-4-(pyridin-3-ylmethyl)pentan-2-yl]-4-(4-chlorophenyl)-N-methylbenzamide.

Molecular Properties

Compound NameN-[(2S,4S)-5-amino-1-(methoxymethoxy)-5-oxo-4-(pyridin-3-ylmethyl)pentan-2-yl]-4-(4-chlorophenyl)-N-methylbenzamide
PubChem CID163985590
Molecular FormulaC27H30ClN3O4
Molecular Weight496.01 g/mol
Exact Mass495.19
IUPAC NameN-[(2S,4S)-5-amino-1-(methoxymethoxy)-5-oxo-4-(pyridin-3-ylmethyl)pentan-2-yl]-4-(4-chlorophenyl)-N-methylbenzamide
SMILESCOCOC[C@H](C[C@H](Cc1cccnc1)C(N)=O)N(C)C(=O)c1ccc(-c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H30ClN3O4/c1-31(27(33)22-7-5-20(6-8-22)21-9-11-24(28)12-10-21)25(17-35-18-34-2)15-23(26(29)32)14-19-4-3-13-30-16-19/h3-13,16,23,25H,14-15,17-18H2,1-2H3,(H2,29,32)/t23-,25-/m0/s1
InChIKeyTWAFAOXPYJHLMW-ZCYQVOJMSA-N
XLogP4.20
TPSA94.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.01
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze N-[(2S,4S)-5-amino-1-(methoxymethoxy)-5-oxo-4-(pyridin-3-ylmethyl)pentan-2-yl]-4-(4-chlorophenyl)-N-methylbenzamide 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

4-(4-chlorophenyl)-N-[5-(hydroxyamino)-1-(methoxymethoxy)-5-oxopentan-2-yl]-N-methylbenzamide
CID 22093883
4-[2-(4-chlorophenyl)ethenyl]-N-[(2S,4S)-5-(hydroxyamino)-1-(methoxymethoxy)-5-oxo-4-(pyridin-3-ylmethyl)pentan-2-yl]benzamide
CID 90708878
4-chloro-N-(4,7-dimethoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 40996101
methyl 2-(pyridin-3-ylmethyl)pentanoate
CID 174237588
4-(methoxymethyl)-N-methyl-N-(pyridin-3-ylmethyl)benzamide
CID 86977207
1-[(1S)-1-(4-chlorophenyl)-2-methoxyethyl]-3-(2-pyridin-3-ylethyl)urea
CID 99840706
ethyl 2-fluoro-3-pyridin-3-ylpropanoate
CID 55265604
N-[(3,5-dichlorophenyl)methyl]-4-fluoro-3-methoxy-N-(pyridin-3-ylmethyl)benzamide
CID 168853803
ethyl (2S)-3-methyl-2-[methyl-[4-(2-pyridin-3-ylethyl)benzoyl]amino]butanoate
CID 22866392
3-(aminomethyl)-4-pyridin-3-ylbutan-2-one
CID 86775823
4-chloro-N-(7-chloro-4-methoxy-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)benzamide
CID 41019013
2-methoxyethyl (2R)-2-amino-3-pyridin-3-ylpropanoate
CID 142428515

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S)-5-amino-1-(methoxymethoxy)-5-oxo-4-(pyridin-3-ylmethyl)pentan-2-yl]-4-(4-chlorophenyl)-N-methylbenzamide?
The IUPAC name of N-[(2S,4S)-5-amino-1-(methoxymethoxy)-5-oxo-4-(pyridin-3-ylmethyl)pentan-2-yl]-4-(4-chlorophenyl)-N-methylbenzamide (CID 163985590) is N-[(2S,4S)-5-amino-1-(methoxymethoxy)-5-oxo-4-(pyridin-3-ylmethyl)pentan-2-yl]-4-(4-chlorophenyl)-N-methylbenzamide.
What is the SMILES notation for N-[(2S,4S)-5-amino-1-(methoxymethoxy)-5-oxo-4-(pyridin-3-ylmethyl)pentan-2-yl]-4-(4-chlorophenyl)-N-methylbenzamide?
The canonical SMILES for N-[(2S,4S)-5-amino-1-(methoxymethoxy)-5-oxo-4-(pyridin-3-ylmethyl)pentan-2-yl]-4-(4-chlorophenyl)-N-methylbenzamide is COCOC[C@H](C[C@H](Cc1cccnc1)C(N)=O)N(C)C(=O)c1ccc(-c2ccc(Cl)cc2)cc1.
What is the InChIKey of N-[(2S,4S)-5-amino-1-(methoxymethoxy)-5-oxo-4-(pyridin-3-ylmethyl)pentan-2-yl]-4-(4-chlorophenyl)-N-methylbenzamide?
The InChIKey is TWAFAOXPYJHLMW-ZCYQVOJMSA-N. The full InChI is InChI=1S/C27H30ClN3O4/c1-31(27(33)22-7-5-20(6-8-22)21-9-11-24(28)12-10-21)25(17-35-18-34-2)15-23(26(29)32)14-19-4-3-13-30-16-19/h3-13,16,23,25H,14-15,17-18H2,1-2H3,(H2,29,32)/t23-,25-/m0/s1.
What are the key properties of N-[(2S,4S)-5-amino-1-(methoxymethoxy)-5-oxo-4-(pyridin-3-ylmethyl)pentan-2-yl]-4-(4-chlorophenyl)-N-methylbenzamide?
N-[(2S,4S)-5-amino-1-(methoxymethoxy)-5-oxo-4-(pyridin-3-ylmethyl)pentan-2-yl]-4-(4-chlorophenyl)-N-methylbenzamide has a molecular weight of 496.01 g/mol, XLogP of 4.20, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,4S)-5-amino-1-(methoxymethoxy)-5-oxo-4-(pyridin-3-ylmethyl)pentan-2-yl]-4-(4-chlorophenyl)-N-methylbenzamide is sourced from PubChem (CID 163985590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).