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

C32H32N4O6 — CID 5459599

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

methyl 4-[(E,4R)-4-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methylamino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate (PubChem CID 5459599) has the molecular formula C32H32N4O6 and a molecular weight of 568.63 g/mol. Its IUPAC name is methyl 4-[(E,4R)-4-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methylamino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[(E,4R)-4-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methylamino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate
• PubChem CID: 5459599
• Molecular Formula: C32H32N4O6
• Molecular Weight: 568.63 g/mol
• Exact Mass: 568.23
• IUPAC Name: methyl 4-[(E,4R)-4-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methylamino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate
• SMILES: COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(=C/[C@@H](C)C(=O)NCc2cc(C)on2)c2cccnc2)cc1
• InChI: InChI=1S/C32H32N4O6/c1-21(30(37)34-19-27-17-22(2)42-36-27)16-28(26-10-7-15-33-18-26)29(24-11-13-25(14-12-24)31(38)40-3)35-32(39)41-20-23-8-5-4-6-9-23/h4-18,21,29H,19-20H2,1-3H3,(H,34,37)(H,35,39)/b28-16+/t21-,29?/m1/s1
• InChIKey: XOHBKRBKUUOBMI-OAQDUDBGSA-N
• XLogP: 5.17
• TPSA: 132.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	568.63
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E,4R)-4-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methylamino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate?

The IUPAC name of methyl 4-[(E,4R)-4-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methylamino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate (CID 5459599) is methyl 4-[(E,4R)-4-methyl-5-[(5-methyl-1,2-oxazol-3-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-[(5-methyl-1,2-oxazol-3-yl)methylamino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate?

The canonical SMILES for methyl 4-[(E,4R)-4-methyl-5-[(5-methyl-1,2-oxazol-3-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)NCc2cc(C)on2)c2cccnc2)cc1.

What is the InChIKey of methyl 4-[(E,4R)-4-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methylamino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate?

The InChIKey is XOHBKRBKUUOBMI-OAQDUDBGSA-N. The full InChI is InChI=1S/C32H32N4O6/c1-21(30(37)34-19-27-17-22(2)42-36-27)16-28(26-10-7-15-33-18-26)29(24-11-13-25(14-12-24)31(38)40-3)35-32(39)41-20-23-8-5-4-6-9-23/h4-18,21,29H,19-20H2,1-3H3,(H,34,37)(H,35,39)/b28-16+/t21-,29?/m1/s1.

What are the key properties of methyl 4-[(E,4R)-4-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methylamino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate?

methyl 4-[(E,4R)-4-methyl-5-[(5-methyl-1,2-oxazol-3-yl)methylamino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate has a molecular weight of 568.63 g/mol, XLogP of 5.17, 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-[(5-methyl-1,2-oxazol-3-yl)methylamino]-5-oxo-1-(phenylmethoxycarbonylamino)-2-pyridin-3-ylpent-2-enyl]benzoate is sourced from PubChem (CID 5459599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).