methyl (2S)-2-[[ethenyl-[ethenyl-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]phosphoryl]oxyphosphoryl]-prop-2-enylamino]-4-methylpentanoate

C24H42N2O7P2 — CID 10768609

IUPACmethyl (2S)-2-[[ethenyl-[ethenyl-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]phosphoryl]oxyphosphoryl]-prop-2-enylamino]-4-methylpentanoate
SMILESC=CCN([C@@H](CC(C)C)C(=O)OC)[P@@](=O)(C=C)O[P@](=O)(C=C)N(CC=C)[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C24H42N2O7P2/c1-11-15-25(21(17-19(5)6)23(27)31-9)34(29,13-3)33-35(30,14-4)26(16-12-2)22(18-20(7)8)24(28)32-10/h11-14,19-22H,1-4,15-18H2,5-10H3/t21-,22-,34+,35+/m0/s1
InChIKeyMACUASCIOCXFKX-RYVLHZBJSA-N
MW532.56 g/mol
LogP5.83
Rot. Bonds18

About methyl (2S)-2-[[ethenyl-[ethenyl-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]phosphoryl]oxyphosphoryl]-prop-2-enylamino]-4-methylpentanoate

methyl (2S)-2-[[ethenyl-[ethenyl-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]phosphoryl]oxyphosphoryl]-prop-2-enylamino]-4-methylpentanoate (PubChem CID 10768609) has the molecular formula C24H42N2O7P2 and a molecular weight of 532.56 g/mol. Its IUPAC name is methyl (2S)-2-[[ethenyl-[ethenyl-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]phosphoryl]oxyphosphoryl]-prop-2-enylamino]-4-methylpentanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[ethenyl-[ethenyl-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]phosphoryl]oxyphosphoryl]-prop-2-enylamino]-4-methylpentanoate
PubChem CID10768609
Molecular FormulaC24H42N2O7P2
Molecular Weight532.56 g/mol
Exact Mass532.25
IUPAC Namemethyl (2S)-2-[[ethenyl-[ethenyl-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]phosphoryl]oxyphosphoryl]-prop-2-enylamino]-4-methylpentanoate
SMILESC=CCN([C@@H](CC(C)C)C(=O)OC)[P@@](=O)(C=C)O[P@](=O)(C=C)N(CC=C)[C@@H](CC(C)C)C(=O)OC
InChIInChI=1S/C24H42N2O7P2/c1-11-15-25(21(17-19(5)6)23(27)31-9)34(29,13-3)33-35(30,14-4)26(16-12-2)22(18-20(7)8)24(28)32-10/h11-14,19-22H,1-4,15-18H2,5-10H3/t21-,22-,34+,35+/m0/s1
InChIKeyMACUASCIOCXFKX-RYVLHZBJSA-N
XLogP5.83
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500532.56
LogP ≤ 55.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[ethenyl-[ethenyl-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]phosphoryl]oxyphosphoryl]-prop-2-enylamino]-4-methylpentanoate?
The IUPAC name of methyl (2S)-2-[[ethenyl-[ethenyl-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]phosphoryl]oxyphosphoryl]-prop-2-enylamino]-4-methylpentanoate (CID 10768609) is methyl (2S)-2-[[ethenyl-[ethenyl-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]phosphoryl]oxyphosphoryl]-prop-2-enylamino]-4-methylpentanoate.
What is the SMILES notation for methyl (2S)-2-[[ethenyl-[ethenyl-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]phosphoryl]oxyphosphoryl]-prop-2-enylamino]-4-methylpentanoate?
The canonical SMILES for methyl (2S)-2-[[ethenyl-[ethenyl-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]phosphoryl]oxyphosphoryl]-prop-2-enylamino]-4-methylpentanoate is C=CCN([C@@H](CC(C)C)C(=O)OC)[P@@](=O)(C=C)O[P@](=O)(C=C)N(CC=C)[C@@H](CC(C)C)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[ethenyl-[ethenyl-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]phosphoryl]oxyphosphoryl]-prop-2-enylamino]-4-methylpentanoate?
The InChIKey is MACUASCIOCXFKX-RYVLHZBJSA-N. The full InChI is InChI=1S/C24H42N2O7P2/c1-11-15-25(21(17-19(5)6)23(27)31-9)34(29,13-3)33-35(30,14-4)26(16-12-2)22(18-20(7)8)24(28)32-10/h11-14,19-22H,1-4,15-18H2,5-10H3/t21-,22-,34+,35+/m0/s1.
What are the key properties of methyl (2S)-2-[[ethenyl-[ethenyl-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]phosphoryl]oxyphosphoryl]-prop-2-enylamino]-4-methylpentanoate?
methyl (2S)-2-[[ethenyl-[ethenyl-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]phosphoryl]oxyphosphoryl]-prop-2-enylamino]-4-methylpentanoate has a molecular weight of 532.56 g/mol, XLogP of 5.83, 18 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[ethenyl-[ethenyl-[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]phosphoryl]oxyphosphoryl]-prop-2-enylamino]-4-methylpentanoate is sourced from PubChem (CID 10768609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).