ethyl 2-[[[4-[(6-cycloheptyl-5-hydroxy-2-pyridinyl)methyl]-3,5-dimethylphenoxy]methyl-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate

C30H44N3O7P — CID 66771636

IUPACethyl 2-[[[4-[(6-cycloheptyl-5-hydroxy-2-pyridinyl)methyl]-3,5-dimethylphenoxy]methyl-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate
SMILESCCOC(=O)CNP(=O)(COc1cc(C)c(Cc2ccc(O)c(C3CCCCCC3)n2)c(C)c1)NCC(=O)OCC
InChIInChI=1S/C30H44N3O7P/c1-5-38-28(35)18-31-41(37,32-19-29(36)39-6-2)20-40-25-15-21(3)26(22(4)16-25)17-24-13-14-27(34)30(33-24)23-11-9-7-8-10-12-23/h13-16,23,34H,5-12,17-20H2,1-4H3,(H2,31,32,37)
InChIKeyOHGYLXVOOJPHJH-UHFFFAOYSA-N
MW589.67 g/mol
LogP5.27
Rot. Bonds14

About ethyl 2-[[[4-[(6-cycloheptyl-5-hydroxy-2-pyridinyl)methyl]-3,5-dimethylphenoxy]methyl-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate

ethyl 2-[[[4-[(6-cycloheptyl-5-hydroxy-2-pyridinyl)methyl]-3,5-dimethylphenoxy]methyl-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate (PubChem CID 66771636) has the molecular formula C30H44N3O7P and a molecular weight of 589.67 g/mol. Its IUPAC name is ethyl 2-[[[4-[(6-cycloheptyl-5-hydroxy-2-pyridinyl)methyl]-3,5-dimethylphenoxy]methyl-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[[4-[(6-cycloheptyl-5-hydroxy-2-pyridinyl)methyl]-3,5-dimethylphenoxy]methyl-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate
PubChem CID66771636
Molecular FormulaC30H44N3O7P
Molecular Weight589.67 g/mol
Exact Mass589.29
IUPAC Nameethyl 2-[[[4-[(6-cycloheptyl-5-hydroxy-2-pyridinyl)methyl]-3,5-dimethylphenoxy]methyl-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate
SMILESCCOC(=O)CNP(=O)(COc1cc(C)c(Cc2ccc(O)c(C3CCCCCC3)n2)c(C)c1)NCC(=O)OCC
InChIInChI=1S/C30H44N3O7P/c1-5-38-28(35)18-31-41(37,32-19-29(36)39-6-2)20-40-25-15-21(3)26(22(4)16-25)17-24-13-14-27(34)30(33-24)23-11-9-7-8-10-12-23/h13-16,23,34H,5-12,17-20H2,1-4H3,(H2,31,32,37)
InChIKeyOHGYLXVOOJPHJH-UHFFFAOYSA-N
XLogP5.27
TPSA136.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.67
LogP ≤ 55.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[4-[(6-cycloheptyl-5-hydroxy-2-pyridinyl)methyl]-3,5-dimethylphenoxy]methyl-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate?
The IUPAC name of ethyl 2-[[[4-[(6-cycloheptyl-5-hydroxy-2-pyridinyl)methyl]-3,5-dimethylphenoxy]methyl-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate (CID 66771636) is ethyl 2-[[[4-[(6-cycloheptyl-5-hydroxy-2-pyridinyl)methyl]-3,5-dimethylphenoxy]methyl-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate.
What is the SMILES notation for ethyl 2-[[[4-[(6-cycloheptyl-5-hydroxy-2-pyridinyl)methyl]-3,5-dimethylphenoxy]methyl-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate?
The canonical SMILES for ethyl 2-[[[4-[(6-cycloheptyl-5-hydroxy-2-pyridinyl)methyl]-3,5-dimethylphenoxy]methyl-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate is CCOC(=O)CNP(=O)(COc1cc(C)c(Cc2ccc(O)c(C3CCCCCC3)n2)c(C)c1)NCC(=O)OCC.
What is the InChIKey of ethyl 2-[[[4-[(6-cycloheptyl-5-hydroxy-2-pyridinyl)methyl]-3,5-dimethylphenoxy]methyl-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate?
The InChIKey is OHGYLXVOOJPHJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H44N3O7P/c1-5-38-28(35)18-31-41(37,32-19-29(36)39-6-2)20-40-25-15-21(3)26(22(4)16-25)17-24-13-14-27(34)30(33-24)23-11-9-7-8-10-12-23/h13-16,23,34H,5-12,17-20H2,1-4H3,(H2,31,32,37).
What are the key properties of ethyl 2-[[[4-[(6-cycloheptyl-5-hydroxy-2-pyridinyl)methyl]-3,5-dimethylphenoxy]methyl-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate?
ethyl 2-[[[4-[(6-cycloheptyl-5-hydroxy-2-pyridinyl)methyl]-3,5-dimethylphenoxy]methyl-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate has a molecular weight of 589.67 g/mol, XLogP of 5.27, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[[4-[(6-cycloheptyl-5-hydroxy-2-pyridinyl)methyl]-3,5-dimethylphenoxy]methyl-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate is sourced from PubChem (CID 66771636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).