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

C30H33N3O5 — CID 5459541

IUPACmethyl 4-[(E,4R)-2,4-dimethyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate
SMILESCOC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(C)=C/[C@@H](C)C(=O)N(C)Cc2cccnc2)cc1
InChIInChI=1S/C30H33N3O5/c1-21(17-22(2)28(34)33(3)19-24-11-8-16-31-18-24)27(25-12-14-26(15-13-25)29(35)37-4)32-30(36)38-20-23-9-6-5-7-10-23/h5-18,22,27H,19-20H2,1-4H3,(H,32,36)/b21-17+/t22-,27?/m1/s1
InChIKeyRDSFPZAAUOHFSZ-SUVHSNFVSA-N
MW515.61 g/mol
LogP5.08
Rot. Bonds10

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

methyl 4-[(E,4R)-2,4-dimethyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate (PubChem CID 5459541) has the molecular formula C30H33N3O5 and a molecular weight of 515.61 g/mol. Its IUPAC name is methyl 4-[(E,4R)-2,4-dimethyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(E,4R)-2,4-dimethyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate
PubChem CID5459541
Molecular FormulaC30H33N3O5
Molecular Weight515.61 g/mol
Exact Mass515.24
IUPAC Namemethyl 4-[(E,4R)-2,4-dimethyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate
SMILESCOC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(C)=C/[C@@H](C)C(=O)N(C)Cc2cccnc2)cc1
InChIInChI=1S/C30H33N3O5/c1-21(17-22(2)28(34)33(3)19-24-11-8-16-31-18-24)27(25-12-14-26(15-13-25)29(35)37-4)32-30(36)38-20-23-9-6-5-7-10-23/h5-18,22,27H,19-20H2,1-4H3,(H,32,36)/b21-17+/t22-,27?/m1/s1
InChIKeyRDSFPZAAUOHFSZ-SUVHSNFVSA-N
XLogP5.08
TPSA97.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.61
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(E,4R)-2,4-dimethyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate?
The IUPAC name of methyl 4-[(E,4R)-2,4-dimethyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate (CID 5459541) is methyl 4-[(E,4R)-2,4-dimethyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate.
What is the SMILES notation for methyl 4-[(E,4R)-2,4-dimethyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate?
The canonical SMILES for methyl 4-[(E,4R)-2,4-dimethyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate is COC(=O)c1ccc(C(NC(=O)OCc2ccccc2)/C(C)=C/[C@@H](C)C(=O)N(C)Cc2cccnc2)cc1.
What is the InChIKey of methyl 4-[(E,4R)-2,4-dimethyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate?
The InChIKey is RDSFPZAAUOHFSZ-SUVHSNFVSA-N. The full InChI is InChI=1S/C30H33N3O5/c1-21(17-22(2)28(34)33(3)19-24-11-8-16-31-18-24)27(25-12-14-26(15-13-25)29(35)37-4)32-30(36)38-20-23-9-6-5-7-10-23/h5-18,22,27H,19-20H2,1-4H3,(H,32,36)/b21-17+/t22-,27?/m1/s1.
What are the key properties of methyl 4-[(E,4R)-2,4-dimethyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate?
methyl 4-[(E,4R)-2,4-dimethyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate has a molecular weight of 515.61 g/mol, XLogP of 5.08, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(E,4R)-2,4-dimethyl-5-[methyl(pyridin-3-ylmethyl)amino]-5-oxo-1-(phenylmethoxycarbonylamino)pent-2-enyl]benzoate is sourced from PubChem (CID 5459541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).