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

C21H37N2O9P — CID 178052116

IUPAC[3-[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]butyl-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCNC(=O)/C=C\N(C=O)C1CCC(C(C)CCP(=O)(OCOC)OCOC(=O)C(C)(C)C)O1
InChIInChI=1S/C21H37N2O9P/c1-16(17-7-8-19(32-17)23(13-24)11-9-18(25)22-5)10-12-33(27,30-14-28-6)31-15-29-20(26)21(2,3)4/h9,11,13,16-17,19H,7-8,10,12,14-15H2,1-6H3,(H,22,25)/b11-9-
InChIKeyZRADUJYFJHTCDE-LUAWRHEFSA-N
MW492.51 g/mol
LogP2.61
Rot. Bonds14

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

[3-[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]butyl-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (PubChem CID 178052116) has the molecular formula C21H37N2O9P and a molecular weight of 492.51 g/mol. Its IUPAC name is [3-[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]butyl-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[3-[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]butyl-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
PubChem CID178052116
Molecular FormulaC21H37N2O9P
Molecular Weight492.51 g/mol
Exact Mass492.22
IUPAC Name[3-[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]butyl-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate
SMILESCNC(=O)/C=C\N(C=O)C1CCC(C(C)CCP(=O)(OCOC)OCOC(=O)C(C)(C)C)O1
InChIInChI=1S/C21H37N2O9P/c1-16(17-7-8-19(32-17)23(13-24)11-9-18(25)22-5)10-12-33(27,30-14-28-6)31-15-29-20(26)21(2,3)4/h9,11,13,16-17,19H,7-8,10,12,14-15H2,1-6H3,(H,22,25)/b11-9-
InChIKeyZRADUJYFJHTCDE-LUAWRHEFSA-N
XLogP2.61
TPSA129.70 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.51
LogP ≤ 52.61
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]butyl-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The IUPAC name of [3-[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]butyl-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate (CID 178052116) is [3-[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]butyl-(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]butyl-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The canonical SMILES for [3-[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]butyl-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is CNC(=O)/C=C\N(C=O)C1CCC(C(C)CCP(=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]butyl-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
The InChIKey is ZRADUJYFJHTCDE-LUAWRHEFSA-N. The full InChI is InChI=1S/C21H37N2O9P/c1-16(17-7-8-19(32-17)23(13-24)11-9-18(25)22-5)10-12-33(27,30-14-28-6)31-15-29-20(26)21(2,3)4/h9,11,13,16-17,19H,7-8,10,12,14-15H2,1-6H3,(H,22,25)/b11-9-.
What are the key properties of [3-[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]butyl-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate?
[3-[5-[formyl-[(Z)-3-(methylamino)-3-oxoprop-1-enyl]amino]oxolan-2-yl]butyl-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate has a molecular weight of 492.51 g/mol, XLogP of 2.61, 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]butyl-(methoxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate is sourced from PubChem (CID 178052116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).