ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl]amino]pentanoate

C45H52N6O3 — CID 54319872

IUPACethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl]amino]pentanoate
SMILESCCOC(=O)[C@H](CC(C)C)N(CC=Cc1cccc(C(=CCN2CCCC2)c2ccc(C)cc2)n1)C(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1
InChIInChI=1S/C45H52N6O3/c1-6-54-45(53)43(29-32(2)3)50(44(52)37-20-16-35(17-21-37)31-51-34(5)47-41-30-46-24-22-42(41)51)27-10-12-38-11-9-13-40(48-38)39(23-28-49-25-7-8-26-49)36-18-14-33(4)15-19-36/h9-24,30,32,43H,6-8,25-29,31H2,1-5H3/t43-/m0/s1
InChIKeySQWGSUGPACSVQL-QLKFWGTOSA-N
MW724.95 g/mol
LogP8.15
Rot. Bonds15

About ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl]amino]pentanoate

ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl]amino]pentanoate (PubChem CID 54319872) has the molecular formula C45H52N6O3 and a molecular weight of 724.95 g/mol. Its IUPAC name is ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl]amino]pentanoate.

Molecular Properties

Compound Nameethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl]amino]pentanoate
PubChem CID54319872
Molecular FormulaC45H52N6O3
Molecular Weight724.95 g/mol
Exact Mass724.41
IUPAC Nameethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl]amino]pentanoate
SMILESCCOC(=O)[C@H](CC(C)C)N(CC=Cc1cccc(C(=CCN2CCCC2)c2ccc(C)cc2)n1)C(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1
InChIInChI=1S/C45H52N6O3/c1-6-54-45(53)43(29-32(2)3)50(44(52)37-20-16-35(17-21-37)31-51-34(5)47-41-30-46-24-22-42(41)51)27-10-12-38-11-9-13-40(48-38)39(23-28-49-25-7-8-26-49)36-18-14-33(4)15-19-36/h9-24,30,32,43H,6-8,25-29,31H2,1-5H3/t43-/m0/s1
InChIKeySQWGSUGPACSVQL-QLKFWGTOSA-N
XLogP8.15
TPSA93.45 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.95
LogP ≤ 58.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl]amino]pentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl]amino]pentanoate?
The IUPAC name of ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl]amino]pentanoate (CID 54319872) is ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl]amino]pentanoate.
What is the SMILES notation for ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl]amino]pentanoate?
The canonical SMILES for ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl]amino]pentanoate is CCOC(=O)[C@H](CC(C)C)N(CC=Cc1cccc(C(=CCN2CCCC2)c2ccc(C)cc2)n1)C(=O)c1ccc(Cn2c(C)nc3cnccc32)cc1.
What is the InChIKey of ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl]amino]pentanoate?
The InChIKey is SQWGSUGPACSVQL-QLKFWGTOSA-N. The full InChI is InChI=1S/C45H52N6O3/c1-6-54-45(53)43(29-32(2)3)50(44(52)37-20-16-35(17-21-37)31-51-34(5)47-41-30-46-24-22-42(41)51)27-10-12-38-11-9-13-40(48-38)39(23-28-49-25-7-8-26-49)36-18-14-33(4)15-19-36/h9-24,30,32,43H,6-8,25-29,31H2,1-5H3/t43-/m0/s1.
What are the key properties of ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl]amino]pentanoate?
ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl]amino]pentanoate has a molecular weight of 724.95 g/mol, XLogP of 8.15, 15 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-4-methyl-2-[[4-[(2-methylimidazo[4,5-c]pyridin-1-yl)methyl]benzoyl]-[3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl]amino]pentanoate is sourced from PubChem (CID 54319872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).