ethyl (2S)-4-methyl-2-[5-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)pentanoylamino]pentanoate

C20H30N4O3 — CID 67835969

IUPACethyl (2S)-4-methyl-2-[5-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)pentanoylamino]pentanoate
SMILESCCOC(=O)[C@H](CC(C)C)NC(=O)CCCCc1nccc2[nH]c(C)nc12
InChIInChI=1S/C20H30N4O3/c1-5-27-20(26)17(12-13(2)3)24-18(25)9-7-6-8-15-19-16(10-11-21-15)22-14(4)23-19/h10-11,13,17H,5-9,12H2,1-4H3,(H,22,23)(H,24,25)/t17-/m0/s1
InChIKeyLVVULVAUGWNHNS-KRWDZBQOSA-N
MW374.49 g/mol
LogP3.07
Rot. Bonds10

About ethyl (2S)-4-methyl-2-[5-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)pentanoylamino]pentanoate

ethyl (2S)-4-methyl-2-[5-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)pentanoylamino]pentanoate (PubChem CID 67835969) has the molecular formula C20H30N4O3 and a molecular weight of 374.49 g/mol. Its IUPAC name is ethyl (2S)-4-methyl-2-[5-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)pentanoylamino]pentanoate.

Molecular Properties

Compound Nameethyl (2S)-4-methyl-2-[5-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)pentanoylamino]pentanoate
PubChem CID67835969
Molecular FormulaC20H30N4O3
Molecular Weight374.49 g/mol
Exact Mass374.23
IUPAC Nameethyl (2S)-4-methyl-2-[5-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)pentanoylamino]pentanoate
SMILESCCOC(=O)[C@H](CC(C)C)NC(=O)CCCCc1nccc2[nH]c(C)nc12
InChIInChI=1S/C20H30N4O3/c1-5-27-20(26)17(12-13(2)3)24-18(25)9-7-6-8-15-19-16(10-11-21-15)22-14(4)23-19/h10-11,13,17H,5-9,12H2,1-4H3,(H,22,23)(H,24,25)/t17-/m0/s1
InChIKeyLVVULVAUGWNHNS-KRWDZBQOSA-N
XLogP3.07
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-methyl-2-[5-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)pentanoylamino]pentanoate?
The IUPAC name of ethyl (2S)-4-methyl-2-[5-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)pentanoylamino]pentanoate (CID 67835969) is ethyl (2S)-4-methyl-2-[5-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)pentanoylamino]pentanoate.
What is the SMILES notation for ethyl (2S)-4-methyl-2-[5-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)pentanoylamino]pentanoate?
The canonical SMILES for ethyl (2S)-4-methyl-2-[5-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)pentanoylamino]pentanoate is CCOC(=O)[C@H](CC(C)C)NC(=O)CCCCc1nccc2[nH]c(C)nc12.
What is the InChIKey of ethyl (2S)-4-methyl-2-[5-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)pentanoylamino]pentanoate?
The InChIKey is LVVULVAUGWNHNS-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H30N4O3/c1-5-27-20(26)17(12-13(2)3)24-18(25)9-7-6-8-15-19-16(10-11-21-15)22-14(4)23-19/h10-11,13,17H,5-9,12H2,1-4H3,(H,22,23)(H,24,25)/t17-/m0/s1.
What are the key properties of ethyl (2S)-4-methyl-2-[5-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)pentanoylamino]pentanoate?
ethyl (2S)-4-methyl-2-[5-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)pentanoylamino]pentanoate has a molecular weight of 374.49 g/mol, XLogP of 3.07, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-methyl-2-[5-(2-methyl-1H-imidazo[4,5-c]pyridin-4-yl)pentanoylamino]pentanoate is sourced from PubChem (CID 67835969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).