methyl (2S)-2-[bis(pyridin-2-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoate

C19H21N5O2 — CID 100920498

IUPACmethyl (2S)-2-[bis(pyridin-2-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)N(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C19H21N5O2/c1-26-19(25)18(10-17-11-20-14-23-17)24(12-15-6-2-4-8-21-15)13-16-7-3-5-9-22-16/h2-9,11,14,18H,10,12-13H2,1H3,(H,20,23)/t18-/m0/s1
InChIKeyCKHOBYKSXKHSSO-SFHVURJKSA-N
MW351.41 g/mol
LogP1.99
Rot. Bonds8

About methyl (2S)-2-[bis(pyridin-2-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoate

methyl (2S)-2-[bis(pyridin-2-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoate (PubChem CID 100920498) has the molecular formula C19H21N5O2 and a molecular weight of 351.41 g/mol. Its IUPAC name is methyl (2S)-2-[bis(pyridin-2-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[bis(pyridin-2-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoate
PubChem CID100920498
Molecular FormulaC19H21N5O2
Molecular Weight351.41 g/mol
Exact Mass351.17
IUPAC Namemethyl (2S)-2-[bis(pyridin-2-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)N(Cc1ccccn1)Cc1ccccn1
InChIInChI=1S/C19H21N5O2/c1-26-19(25)18(10-17-11-20-14-23-17)24(12-15-6-2-4-8-21-15)13-16-7-3-5-9-22-16/h2-9,11,14,18H,10,12-13H2,1H3,(H,20,23)/t18-/m0/s1
InChIKeyCKHOBYKSXKHSSO-SFHVURJKSA-N
XLogP1.99
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[bis(pyridin-2-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoate?
The IUPAC name of methyl (2S)-2-[bis(pyridin-2-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoate (CID 100920498) is methyl (2S)-2-[bis(pyridin-2-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoate.
What is the SMILES notation for methyl (2S)-2-[bis(pyridin-2-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoate?
The canonical SMILES for methyl (2S)-2-[bis(pyridin-2-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoate is COC(=O)[C@H](Cc1cnc[nH]1)N(Cc1ccccn1)Cc1ccccn1.
What is the InChIKey of methyl (2S)-2-[bis(pyridin-2-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoate?
The InChIKey is CKHOBYKSXKHSSO-SFHVURJKSA-N. The full InChI is InChI=1S/C19H21N5O2/c1-26-19(25)18(10-17-11-20-14-23-17)24(12-15-6-2-4-8-21-15)13-16-7-3-5-9-22-16/h2-9,11,14,18H,10,12-13H2,1H3,(H,20,23)/t18-/m0/s1.
What are the key properties of methyl (2S)-2-[bis(pyridin-2-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoate?
methyl (2S)-2-[bis(pyridin-2-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoate has a molecular weight of 351.41 g/mol, XLogP of 1.99, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[bis(pyridin-2-ylmethyl)amino]-3-(1H-imidazol-5-yl)propanoate is sourced from PubChem (CID 100920498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).