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

C36H35N5O5 — CID 5459593

IUPACmethyl 4-[(E,4R)-4-methyl-5-[(1-methylbenzimidazol-2-yl)methylamino]-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)NCc2nc3ccccc3n2C)c2cccnc2)cc1
InChIInChI=1S/C36H35N5O5/c1-24(34(42)38-22-32-39-30-13-7-8-14-31(30)41(32)2)20-29(28-12-9-19-37-21-28)33(26-15-17-27(18-16-26)35(43)45-3)40-36(44)46-23-25-10-5-4-6-11-25/h4-21,24,33H,22-23H2,1-3H3,(H,38,42)(H,40,44)/b29-20+/t24-,33?/m1/s1
InChIKeyOJPISAHCXPPTBT-QZIPDMMNSA-N
MW617.71 g/mol
LogP5.76
Rot. Bonds11

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

methyl 4-[(E,4R)-4-methyl-5-[(1-methylbenzimidazol-2-yl)methylamino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate (PubChem CID 5459593) has the molecular formula C36H35N5O5 and a molecular weight of 617.71 g/mol. Its IUPAC name is methyl 4-[(E,4R)-4-methyl-5-[(1-methylbenzimidazol-2-yl)methylamino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E,4R)-4-methyl-5-[(1-methylbenzimidazol-2-yl)methylamino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate
PubChem CID5459593
Molecular FormulaC36H35N5O5
Molecular Weight617.71 g/mol
Exact Mass617.26
IUPAC Namemethyl 4-[(E,4R)-4-methyl-5-[(1-methylbenzimidazol-2-yl)methylamino]-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)NCc2nc3ccccc3n2C)c2cccnc2)cc1
InChIInChI=1S/C36H35N5O5/c1-24(34(42)38-22-32-39-30-13-7-8-14-31(30)41(32)2)20-29(28-12-9-19-37-21-28)33(26-15-17-27(18-16-26)35(43)45-3)40-36(44)46-23-25-10-5-4-6-11-25/h4-21,24,33H,22-23H2,1-3H3,(H,38,42)(H,40,44)/b29-20+/t24-,33?/m1/s1
InChIKeyOJPISAHCXPPTBT-QZIPDMMNSA-N
XLogP5.76
TPSA124.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.71
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 4-[(E,4R)-4-methyl-5-[(1-methylbenzimidazol-2-yl)methylamino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E,4R)-4-methyl-5-[(1-methylbenzimidazol-2-yl)methylamino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate?
The IUPAC name of methyl 4-[(E,4R)-4-methyl-5-[(1-methylbenzimidazol-2-yl)methylamino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate (CID 5459593) is methyl 4-[(E,4R)-4-methyl-5-[(1-methylbenzimidazol-2-yl)methylamino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E,4R)-4-methyl-5-[(1-methylbenzimidazol-2-yl)methylamino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate?
The canonical SMILES for methyl 4-[(E,4R)-4-methyl-5-[(1-methylbenzimidazol-2-yl)methylamino]-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)NCc2nc3ccccc3n2C)c2cccnc2)cc1.
What is the InChIKey of methyl 4-[(E,4R)-4-methyl-5-[(1-methylbenzimidazol-2-yl)methylamino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate?
The InChIKey is OJPISAHCXPPTBT-QZIPDMMNSA-N. The full InChI is InChI=1S/C36H35N5O5/c1-24(34(42)38-22-32-39-30-13-7-8-14-31(30)41(32)2)20-29(28-12-9-19-37-21-28)33(26-15-17-27(18-16-26)35(43)45-3)40-36(44)46-23-25-10-5-4-6-11-25/h4-21,24,33H,22-23H2,1-3H3,(H,38,42)(H,40,44)/b29-20+/t24-,33?/m1/s1.
What are the key properties of methyl 4-[(E,4R)-4-methyl-5-[(1-methylbenzimidazol-2-yl)methylamino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate?
methyl 4-[(E,4R)-4-methyl-5-[(1-methylbenzimidazol-2-yl)methylamino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate has a molecular weight of 617.71 g/mol, XLogP of 5.76, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E,4R)-4-methyl-5-[(1-methylbenzimidazol-2-yl)methylamino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate is sourced from PubChem (CID 5459593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).