methyl (2S)-2-[3-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2-oxo-2-phenyl-4,7-dihydro-1,3,2lambda5-diazaphosphepin-1-yl]-4-methylpentanoate

C24H37N2O5P — CID 10600205

IUPACmethyl (2S)-2-[3-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2-oxo-2-phenyl-4,7-dihydro-1,3,2lambda5-diazaphosphepin-1-yl]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)N1CC=CCN([C@@H](CC(C)C)C(=O)OC)P1(=O)c1ccccc1
InChIInChI=1S/C24H37N2O5P/c1-18(2)16-21(23(27)30-5)25-14-10-11-15-26(22(17-19(3)4)24(28)31-6)32(25,29)20-12-8-7-9-13-20/h7-13,18-19,21-22H,14-17H2,1-6H3/t21-,22-/m0/s1
InChIKeyLCXVBXSCDNONRH-VXKWHMMOSA-N
MW464.54 g/mol
LogP3.85
Rot. Bonds9

About methyl (2S)-2-[3-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2-oxo-2-phenyl-4,7-dihydro-1,3,2lambda5-diazaphosphepin-1-yl]-4-methylpentanoate

methyl (2S)-2-[3-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2-oxo-2-phenyl-4,7-dihydro-1,3,2lambda5-diazaphosphepin-1-yl]-4-methylpentanoate (PubChem CID 10600205) has the molecular formula C24H37N2O5P and a molecular weight of 464.54 g/mol. Its IUPAC name is methyl (2S)-2-[3-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2-oxo-2-phenyl-4,7-dihydro-1,3,2lambda5-diazaphosphepin-1-yl]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[3-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2-oxo-2-phenyl-4,7-dihydro-1,3,2lambda5-diazaphosphepin-1-yl]-4-methylpentanoate
PubChem CID10600205
Molecular FormulaC24H37N2O5P
Molecular Weight464.54 g/mol
Exact Mass464.24
IUPAC Namemethyl (2S)-2-[3-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2-oxo-2-phenyl-4,7-dihydro-1,3,2lambda5-diazaphosphepin-1-yl]-4-methylpentanoate
SMILESCOC(=O)[C@H](CC(C)C)N1CC=CCN([C@@H](CC(C)C)C(=O)OC)P1(=O)c1ccccc1
InChIInChI=1S/C24H37N2O5P/c1-18(2)16-21(23(27)30-5)25-14-10-11-15-26(22(17-19(3)4)24(28)31-6)32(25,29)20-12-8-7-9-13-20/h7-13,18-19,21-22H,14-17H2,1-6H3/t21-,22-/m0/s1
InChIKeyLCXVBXSCDNONRH-VXKWHMMOSA-N
XLogP3.85
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[3-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2-oxo-2-phenyl-4,7-dihydro-1,3,2lambda5-diazaphosphepin-1-yl]-4-methylpentanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[3-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2-oxo-2-phenyl-4,7-dihydro-1,3,2lambda5-diazaphosphepin-1-yl]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[3-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2-oxo-2-phenyl-4,7-dihydro-1,3,2lambda5-diazaphosphepin-1-yl]-4-methylpentanoate (CID 10600205) is methyl (2S)-2-[3-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2-oxo-2-phenyl-4,7-dihydro-1,3,2lambda5-diazaphosphepin-1-yl]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[3-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2-oxo-2-phenyl-4,7-dihydro-1,3,2lambda5-diazaphosphepin-1-yl]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[3-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2-oxo-2-phenyl-4,7-dihydro-1,3,2lambda5-diazaphosphepin-1-yl]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)N1CC=CCN([C@@H](CC(C)C)C(=O)OC)P1(=O)c1ccccc1.
What is the InChIKey of methyl (2S)-2-[3-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2-oxo-2-phenyl-4,7-dihydro-1,3,2lambda5-diazaphosphepin-1-yl]-4-methylpentanoate?
The InChIKey is LCXVBXSCDNONRH-VXKWHMMOSA-N. The full InChI is InChI=1S/C24H37N2O5P/c1-18(2)16-21(23(27)30-5)25-14-10-11-15-26(22(17-19(3)4)24(28)31-6)32(25,29)20-12-8-7-9-13-20/h7-13,18-19,21-22H,14-17H2,1-6H3/t21-,22-/m0/s1.
What are the key properties of methyl (2S)-2-[3-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2-oxo-2-phenyl-4,7-dihydro-1,3,2lambda5-diazaphosphepin-1-yl]-4-methylpentanoate?
methyl (2S)-2-[3-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2-oxo-2-phenyl-4,7-dihydro-1,3,2lambda5-diazaphosphepin-1-yl]-4-methylpentanoate has a molecular weight of 464.54 g/mol, XLogP of 3.85, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[3-[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-2-oxo-2-phenyl-4,7-dihydro-1,3,2lambda5-diazaphosphepin-1-yl]-4-methylpentanoate is sourced from PubChem (CID 10600205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).