methyl 4-[(E,4R)-4-methyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate

C34H34N4O5 — CID 5459604

IUPACmethyl 4-[(E,4R)-4-methyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate
SMILESCOC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)N(C)Cc2cccnc2)c2cccnc2)cc1
InChIInChI=1S/C34H34N4O5/c1-24(32(39)38(2)22-26-11-7-17-35-20-26)19-30(29-12-8-18-36-21-29)31(27-13-15-28(16-14-27)33(40)42-3)37-34(41)43-23-25-9-5-4-6-10-25/h4-21,24,31H,22-23H2,1-3H3,(H,37,41)/b30-19+/t24-,31?/m1/s1
InChIKeyNEJZIHVMRWVMMC-RMELPZFDSA-N
MW578.67 g/mol
LogP5.61
Rot. Bonds11

About methyl 4-[(E,4R)-4-methyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate

methyl 4-[(E,4R)-4-methyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate (PubChem CID 5459604) has the molecular formula C34H34N4O5 and a molecular weight of 578.67 g/mol. Its IUPAC name is methyl 4-[(E,4R)-4-methyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E,4R)-4-methyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate
PubChem CID5459604
Molecular FormulaC34H34N4O5
Molecular Weight578.67 g/mol
Exact Mass578.25
IUPAC Namemethyl 4-[(E,4R)-4-methyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate
SMILESCOC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)N(C)Cc2cccnc2)c2cccnc2)cc1
InChIInChI=1S/C34H34N4O5/c1-24(32(39)38(2)22-26-11-7-17-35-20-26)19-30(29-12-8-18-36-21-29)31(27-13-15-28(16-14-27)33(40)42-3)37-34(41)43-23-25-9-5-4-6-10-25/h4-21,24,31H,22-23H2,1-3H3,(H,37,41)/b30-19+/t24-,31?/m1/s1
InChIKeyNEJZIHVMRWVMMC-RMELPZFDSA-N
XLogP5.61
TPSA110.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.67
LogP ≤ 55.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E,4R)-4-methyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate?
The IUPAC name of methyl 4-[(E,4R)-4-methyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate (CID 5459604) is methyl 4-[(E,4R)-4-methyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E,4R)-4-methyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate?
The canonical SMILES for methyl 4-[(E,4R)-4-methyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate is COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)N(C)Cc2cccnc2)c2cccnc2)cc1.
What is the InChIKey of methyl 4-[(E,4R)-4-methyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate?
The InChIKey is NEJZIHVMRWVMMC-RMELPZFDSA-N. The full InChI is InChI=1S/C34H34N4O5/c1-24(32(39)38(2)22-26-11-7-17-35-20-26)19-30(29-12-8-18-36-21-29)31(27-13-15-28(16-14-27)33(40)42-3)37-34(41)43-23-25-9-5-4-6-10-25/h4-21,24,31H,22-23H2,1-3H3,(H,37,41)/b30-19+/t24-,31?/m1/s1.
What are the key properties of methyl 4-[(E,4R)-4-methyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate?
methyl 4-[(E,4R)-4-methyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate has a molecular weight of 578.67 g/mol, XLogP of 5.61, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E,4R)-4-methyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate is sourced from PubChem (CID 5459604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).