methyl (2S)-2-[bis(pyridin-2-ylmethyl)amino]-3-[1-(2-hydroxyphenyl)imidazol-4-yl]propanoate

C25H25N5O3 — CID 102149725

IUPACmethyl (2S)-2-[bis(pyridin-2-ylmethyl)amino]-3-[1-(2-hydroxyphenyl)imidazol-4-yl]propanoate
SMILESCOC(=O)[C@H](Cc1cn(-c2ccccc2O)cn1)N(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C25H25N5O3/c1-33-25(32)23(14-21-17-30(18-28-21)22-10-2-3-11-24(22)31)29(15-19-8-4-6-12-26-19)16-20-9-5-7-13-27-20/h2-13,17-18,23,31H,14-16H2,1H3/t23-/m0/s1
InChIKeyKOHJRKRCONNPSG-QHCPKHFHSA-N
MW443.51 g/mol
LogP3.15
Rot. Bonds9

About methyl (2S)-2-[bis(pyridin-2-ylmethyl)amino]-3-[1-(2-hydroxyphenyl)imidazol-4-yl]propanoate

methyl (2S)-2-[bis(pyridin-2-ylmethyl)amino]-3-[1-(2-hydroxyphenyl)imidazol-4-yl]propanoate (PubChem CID 102149725) has the molecular formula C25H25N5O3 and a molecular weight of 443.51 g/mol. Its IUPAC name is methyl (2S)-2-[bis(pyridin-2-ylmethyl)amino]-3-[1-(2-hydroxyphenyl)imidazol-4-yl]propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[bis(pyridin-2-ylmethyl)amino]-3-[1-(2-hydroxyphenyl)imidazol-4-yl]propanoate
PubChem CID102149725
Molecular FormulaC25H25N5O3
Molecular Weight443.51 g/mol
Exact Mass443.20
IUPAC Namemethyl (2S)-2-[bis(pyridin-2-ylmethyl)amino]-3-[1-(2-hydroxyphenyl)imidazol-4-yl]propanoate
SMILESCOC(=O)[C@H](Cc1cn(-c2ccccc2O)cn1)N(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C25H25N5O3/c1-33-25(32)23(14-21-17-30(18-28-21)22-10-2-3-11-24(22)31)29(15-19-8-4-6-12-26-19)16-20-9-5-7-13-27-20/h2-13,17-18,23,31H,14-16H2,1H3/t23-/m0/s1
InChIKeyKOHJRKRCONNPSG-QHCPKHFHSA-N
XLogP3.15
TPSA93.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.51
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze methyl (2S)-2-[bis(pyridin-2-ylmethyl)amino]-3-[1-(2-hydroxyphenyl)imidazol-4-yl]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

2-[4-[(2S)-2-[bis(pyridin-2-ylmethyl)amino]-3-methoxypropyl]imidazol-1-yl]phenol
CID 102149723
methyl (2S)-2-acetamido-3-[1-(2-hydroxyphenyl)imidazol-4-yl]propanoate
CID 101161769
methyl 2-amino-3-(1-phenylimidazol-4-yl)propanoate
CID 20872879
methane;methyl (2S)-2-amino-3-(1-phenylimidazol-4-yl)propanoate
CID 160550558
2-[4-[(dimethylamino)methyl]imidazol-1-yl]-N-(pyridin-2-ylmethyl)benzamide
CID 110121857
methyl 2-methyl-3-[methyl(pyridin-2-ylmethyl)amino]propanoate
CID 43565155
2-[4-(aminomethyl)imidazol-1-yl]-N-(pyridin-2-ylmethyl)benzamide
CID 110121856
methyl (2R)-2-[methyl(pyridin-2-ylmethylsulfonyl)amino]-3-phenylpropanoate
CID 167889643
2-[ethyl(pyridin-2-ylmethyl)amino]pentanoic acid
CID 83049481
methyl 2-(dibenzylamino)-3-[4-[(dibenzylamino)methyl]phenyl]propanoate
CID 134946688
methyl 2-[methyl(2-pyridin-2-ylethyl)carbamoyl]butanoate
CID 115187986
methyl 2-amino-3-(1-tritylimidazol-4-yl)propanoate;hydrochloride
CID 53396006

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[bis(pyridin-2-ylmethyl)amino]-3-[1-(2-hydroxyphenyl)imidazol-4-yl]propanoate?
The IUPAC name of methyl (2S)-2-[bis(pyridin-2-ylmethyl)amino]-3-[1-(2-hydroxyphenyl)imidazol-4-yl]propanoate (CID 102149725) is methyl (2S)-2-[bis(pyridin-2-ylmethyl)amino]-3-[1-(2-hydroxyphenyl)imidazol-4-yl]propanoate.
What is the SMILES notation for methyl (2S)-2-[bis(pyridin-2-ylmethyl)amino]-3-[1-(2-hydroxyphenyl)imidazol-4-yl]propanoate?
The canonical SMILES for methyl (2S)-2-[bis(pyridin-2-ylmethyl)amino]-3-[1-(2-hydroxyphenyl)imidazol-4-yl]propanoate is COC(=O)[C@H](Cc1cn(-c2ccccc2O)cn1)N(Cc1ccccn1)Cc1ccccn1.
What is the InChIKey of methyl (2S)-2-[bis(pyridin-2-ylmethyl)amino]-3-[1-(2-hydroxyphenyl)imidazol-4-yl]propanoate?
The InChIKey is KOHJRKRCONNPSG-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H25N5O3/c1-33-25(32)23(14-21-17-30(18-28-21)22-10-2-3-11-24(22)31)29(15-19-8-4-6-12-26-19)16-20-9-5-7-13-27-20/h2-13,17-18,23,31H,14-16H2,1H3/t23-/m0/s1.
What are the key properties of methyl (2S)-2-[bis(pyridin-2-ylmethyl)amino]-3-[1-(2-hydroxyphenyl)imidazol-4-yl]propanoate?
methyl (2S)-2-[bis(pyridin-2-ylmethyl)amino]-3-[1-(2-hydroxyphenyl)imidazol-4-yl]propanoate has a molecular weight of 443.51 g/mol, XLogP of 3.15, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[bis(pyridin-2-ylmethyl)amino]-3-[1-(2-hydroxyphenyl)imidazol-4-yl]propanoate is sourced from PubChem (CID 102149725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).