methyl (2S)-2-[[ethenyl-[ethenyl-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-prop-2-enylamino]phosphoryl]oxyphosphoryl]-prop-2-enylamino]-3-phenylpropanoate

C30H38N2O7P2 — CID 10651215

IUPACmethyl (2S)-2-[[ethenyl-[ethenyl-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-prop-2-enylamino]phosphoryl]oxyphosphoryl]-prop-2-enylamino]-3-phenylpropanoate
SMILESC=CCN([C@@H](Cc1ccccc1)C(=O)OC)[P@](=O)(C=C)O[P@@](=O)(C=C)N(CC=C)[C@@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C30H38N2O7P2/c1-7-21-31(27(29(33)37-5)23-25-17-13-11-14-18-25)40(35,9-3)39-41(36,10-4)32(22-8-2)28(30(34)38-6)24-26-19-15-12-16-20-26/h7-20,27-28H,1-4,21-24H2,5-6H3/t27-,28-,40-,41-/m0/s1
InChIKeyAWSOSFGMJAHENK-XKXUATPJSA-N
MW600.59 g/mol
LogP6.22
Rot. Bonds18

About methyl (2S)-2-[[ethenyl-[ethenyl-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-prop-2-enylamino]phosphoryl]oxyphosphoryl]-prop-2-enylamino]-3-phenylpropanoate

methyl (2S)-2-[[ethenyl-[ethenyl-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-prop-2-enylamino]phosphoryl]oxyphosphoryl]-prop-2-enylamino]-3-phenylpropanoate (PubChem CID 10651215) has the molecular formula C30H38N2O7P2 and a molecular weight of 600.59 g/mol. Its IUPAC name is methyl (2S)-2-[[ethenyl-[ethenyl-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-prop-2-enylamino]phosphoryl]oxyphosphoryl]-prop-2-enylamino]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[[ethenyl-[ethenyl-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-prop-2-enylamino]phosphoryl]oxyphosphoryl]-prop-2-enylamino]-3-phenylpropanoate
PubChem CID10651215
Molecular FormulaC30H38N2O7P2
Molecular Weight600.59 g/mol
Exact Mass600.22
IUPAC Namemethyl (2S)-2-[[ethenyl-[ethenyl-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-prop-2-enylamino]phosphoryl]oxyphosphoryl]-prop-2-enylamino]-3-phenylpropanoate
SMILESC=CCN([C@@H](Cc1ccccc1)C(=O)OC)[P@](=O)(C=C)O[P@@](=O)(C=C)N(CC=C)[C@@H](Cc1ccccc1)C(=O)OC
InChIInChI=1S/C30H38N2O7P2/c1-7-21-31(27(29(33)37-5)23-25-17-13-11-14-18-25)40(35,9-3)39-41(36,10-4)32(22-8-2)28(30(34)38-6)24-26-19-15-12-16-20-26/h7-20,27-28H,1-4,21-24H2,5-6H3/t27-,28-,40-,41-/m0/s1
InChIKeyAWSOSFGMJAHENK-XKXUATPJSA-N
XLogP6.22
TPSA102.45 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds18
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500600.59
LogP ≤ 56.22
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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Related Compounds

methyl 2-[[ethenyl-[ethenyl-[(1-methoxy-4-methyl-1-oxopentan-2-yl)-prop-2-enylamino]phosphoryl]oxyphosphoryl]-prop-2-enylamino]-4-methylpentanoate
CID 22095021
bis[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-prop-2-enylamino]-oxophosphanium
CID 15499310
methyl (2S)-2-[[ethenyl-[ethenyl-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]-prop-2-enylamino]phosphoryl]oxyphosphoryl]-prop-2-enylamino]-3-methylbutanoate
CID 10625319
2-methoxyethyl (2R)-2-[bis(prop-2-enyl)amino]-3-phenylpropanoate
CID 5325992
methyl (2S)-2-[benzyl(but-3-enyl)amino]-3-phenylpropanoate
CID 59990290
methyl (2R)-2-[benzoyl(methyl)amino]-3-phenylpropanoate
CID 11781471
methyl (2S)-2-[methyl(3-sulfanylpropanoyl)amino]-3-phenylpropanoate
CID 87696057
methyl 2-[formyl-[6-[formyl-(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-pyridinyl]amino]-3-phenylpropanoate
CID 91472944
methyl 2-(dibenzylamino)-3-[4-[(dibenzylamino)methyl]phenyl]propanoate
CID 134946688
methyl (2S)-2-[[[[[(2S)-1-methoxy-4-methyl-1-oxopentan-2-yl]-prop-2-enylamino]-methylphosphoryl]oxy-methylphosphoryl]-prop-2-enylamino]-4-methylpentanoate
CID 10649310
methyl (2S)-2-[benzyl(dimethylphosphoryl)amino]-4-methylpentanoate
CID 57270587
4-[benzyl(prop-2-enyl)amino]-2-methyl-5-phenylpent-1-en-3-one
CID 134887103

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[ethenyl-[ethenyl-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-prop-2-enylamino]phosphoryl]oxyphosphoryl]-prop-2-enylamino]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[[ethenyl-[ethenyl-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-prop-2-enylamino]phosphoryl]oxyphosphoryl]-prop-2-enylamino]-3-phenylpropanoate (CID 10651215) is methyl (2S)-2-[[ethenyl-[ethenyl-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-prop-2-enylamino]phosphoryl]oxyphosphoryl]-prop-2-enylamino]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[[ethenyl-[ethenyl-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-prop-2-enylamino]phosphoryl]oxyphosphoryl]-prop-2-enylamino]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[[ethenyl-[ethenyl-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-prop-2-enylamino]phosphoryl]oxyphosphoryl]-prop-2-enylamino]-3-phenylpropanoate is C=CCN([C@@H](Cc1ccccc1)C(=O)OC)[P@](=O)(C=C)O[P@@](=O)(C=C)N(CC=C)[C@@H](Cc1ccccc1)C(=O)OC.
What is the InChIKey of methyl (2S)-2-[[ethenyl-[ethenyl-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-prop-2-enylamino]phosphoryl]oxyphosphoryl]-prop-2-enylamino]-3-phenylpropanoate?
The InChIKey is AWSOSFGMJAHENK-XKXUATPJSA-N. The full InChI is InChI=1S/C30H38N2O7P2/c1-7-21-31(27(29(33)37-5)23-25-17-13-11-14-18-25)40(35,9-3)39-41(36,10-4)32(22-8-2)28(30(34)38-6)24-26-19-15-12-16-20-26/h7-20,27-28H,1-4,21-24H2,5-6H3/t27-,28-,40-,41-/m0/s1.
What are the key properties of methyl (2S)-2-[[ethenyl-[ethenyl-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-prop-2-enylamino]phosphoryl]oxyphosphoryl]-prop-2-enylamino]-3-phenylpropanoate?
methyl (2S)-2-[[ethenyl-[ethenyl-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]-prop-2-enylamino]phosphoryl]oxyphosphoryl]-prop-2-enylamino]-3-phenylpropanoate has a molecular weight of 600.59 g/mol, XLogP of 6.22, 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-1-oxo-3-phenylpropan-2-yl]-prop-2-enylamino]phosphoryl]oxyphosphoryl]-prop-2-enylamino]-3-phenylpropanoate is sourced from PubChem (CID 10651215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).