[3-[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]propyl-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

C20H35N2O9P — CID 178052210

IUPAC[3-[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]propyl-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCNC(=O)/C=C\N(C=O)C1CCC(CCCP(=O)(OCOC)OCOC(=O)C(C)(C)C)O1
InChIInChI=1S/C20H35N2O9P/c1-20(2,3)19(25)28-15-30-32(26,29-14-27-5)12-6-7-16-8-9-18(31-16)22(13-23)11-10-17(24)21-4/h10-11,13,16,18H,6-9,12,14-15H2,1-5H3,(H,21,24)/b11-10-
InChIKeyLJAJSDVRVOTBIB-KHPPLWFESA-N
MW478.48 g/mol
LogP2.37
Rot. Bonds14

About [3-[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]propyl-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

[3-[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]propyl-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 178052210) has the molecular formula C20H35N2O9P and a molecular weight of 478.48 g/mol. Its IUPAC name is [3-[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]propyl-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]propyl-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID178052210
Molecular FormulaC20H35N2O9P
Molecular Weight478.48 g/mol
Exact Mass478.21
IUPAC Name[3-[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]propyl-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCNC(=O)/C=C\N(C=O)C1CCC(CCCP(=O)(OCOC)OCOC(=O)C(C)(C)C)O1
InChIInChI=1S/C20H35N2O9P/c1-20(2,3)19(25)28-15-30-32(26,29-14-27-5)12-6-7-16-8-9-18(31-16)22(13-23)11-10-17(24)21-4/h10-11,13,16,18H,6-9,12,14-15H2,1-5H3,(H,21,24)/b11-10-
InChIKeyLJAJSDVRVOTBIB-KHPPLWFESA-N
XLogP2.37
TPSA129.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.48
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [3-[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]propyl-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [3-[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]propyl-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 178052210) is [3-[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]propyl-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.
What is the SMILES notation for [3-[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]propyl-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [3-[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]propyl-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is CNC(=O)/C=C\N(C=O)C1CCC(CCCP(=O)(OCOC)OCOC(=O)C(C)(C)C)O1.
What is the InChIKey of [3-[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]propyl-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is LJAJSDVRVOTBIB-KHPPLWFESA-N. The full InChI is InChI=1S/C20H35N2O9P/c1-20(2,3)19(25)28-15-30-32(26,29-14-27-5)12-6-7-16-8-9-18(31-16)22(13-23)11-10-17(24)21-4/h10-11,13,16,18H,6-9,12,14-15H2,1-5H3,(H,21,24)/b11-10-.
What are the key properties of [3-[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]propyl-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
[3-[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]propyl-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 478.48 g/mol, XLogP of 2.37, 14 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]propyl-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 178052210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).