ethyl 3-[[2-[bis[(1-propanoyloxycyclohexyl)methoxy]phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate

C41H59N2O10P — CID 19094329

IUPACethyl 3-[[2-[bis[(1-propanoyloxycyclohexyl)methoxy]phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C(Cc1ccc(-c2ccccc2)cc1)NCP(=O)(OCC1(OC(=O)CC)CCCCC1)OCC1(OC(=O)CC)CCCCC1
InChIInChI=1S/C41H59N2O10P/c1-4-36(44)52-40(23-12-8-13-24-40)29-50-54(48,51-30-41(53-37(45)5-2)25-14-9-15-26-41)31-43-35(39(47)42-27-22-38(46)49-6-3)28-32-18-20-34(21-19-32)33-16-10-7-11-17-33/h7,10-11,16-21,35,43H,4-6,8-9,12-15,22-31H2,1-3H3,(H,42,47)
InChIKeyPCPYWKIOWRVRON-UHFFFAOYSA-N
MW770.90 g/mol
LogP7.42
Rot. Bonds21

About ethyl 3-[[2-[bis[(1-propanoyloxycyclohexyl)methoxy]phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate

ethyl 3-[[2-[bis[(1-propanoyloxycyclohexyl)methoxy]phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate (PubChem CID 19094329) has the molecular formula C41H59N2O10P and a molecular weight of 770.90 g/mol. Its IUPAC name is ethyl 3-[[2-[bis[(1-propanoyloxycyclohexyl)methoxy]phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[2-[bis[(1-propanoyloxycyclohexyl)methoxy]phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate
PubChem CID19094329
Molecular FormulaC41H59N2O10P
Molecular Weight770.90 g/mol
Exact Mass770.39
IUPAC Nameethyl 3-[[2-[bis[(1-propanoyloxycyclohexyl)methoxy]phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate
SMILESCCOC(=O)CCNC(=O)C(Cc1ccc(-c2ccccc2)cc1)NCP(=O)(OCC1(OC(=O)CC)CCCCC1)OCC1(OC(=O)CC)CCCCC1
InChIInChI=1S/C41H59N2O10P/c1-4-36(44)52-40(23-12-8-13-24-40)29-50-54(48,51-30-41(53-37(45)5-2)25-14-9-15-26-41)31-43-35(39(47)42-27-22-38(46)49-6-3)28-32-18-20-34(21-19-32)33-16-10-7-11-17-33/h7,10-11,16-21,35,43H,4-6,8-9,12-15,22-31H2,1-3H3,(H,42,47)
InChIKeyPCPYWKIOWRVRON-UHFFFAOYSA-N
XLogP7.42
TPSA155.56 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500770.90
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Analyze ethyl 3-[[2-[bis[(1-propanoyloxycyclohexyl)methoxy]phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate with MolForge

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Related Compounds

benzyl 3-[[2-[[[(1S)-2-methyl-1-propanoyloxypropoxy]-(2-methyl-1-propanoyloxypropoxy)phosphoryl]methylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate
CID 18648109
sodium 3-[[2-[[[(1S)-2-methyl-1-propanoyloxypropoxy]-(2-methyl-1-propanoyloxypropoxy)phosphoryl]methylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate
CID 23692081
3-[[(2S)-2-[bis(4-propan-2-ylphenoxy)phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
CID 10371964
3-[[2-[bis[1-(2,2-dimethylpropanoyloxy)ethoxy]phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
CID 10100895
ethyl 2-benzyl-3-[(3-ethoxy-3-oxopropyl)amino]-3-oxopropanoate
CID 174660522
ethyl 3-[(2-amino-3-phenylpropanoyl)amino]propanoate;hydrochloride
CID 119281055
[2-(2,2-dimethylpropanoyloxy)-1-[2,2-dimethylpropanoyloxymethyl-[1-[(3-ethoxy-3-oxopropyl)amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]amino]ethyl]phosphonic acid
CID 70053133
ethyl (4S)-4-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-5-(4-phenylphenyl)pentanoate
CID 91309476
ethyl 2-[[2-(4-phenylphenyl)acetyl]amino]acetate
CID 163761967
3-[[2-[[[ethoxycarbonyl(ethyl)amino]-hydroxyphosphoryl]methyl]-3-(4-phenylphenyl)propanoyl]amino]propanoic acid
CID 173057185
ethyl 3-[[2-(2-hydroxyphenyl)acetyl]amino]propanoate
CID 78916962
ethyl 3-(4-phenylbutan-2-ylamino)propanoate
CID 24773124

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2-[bis[(1-propanoyloxycyclohexyl)methoxy]phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate?
The IUPAC name of ethyl 3-[[2-[bis[(1-propanoyloxycyclohexyl)methoxy]phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate (CID 19094329) is ethyl 3-[[2-[bis[(1-propanoyloxycyclohexyl)methoxy]phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[2-[bis[(1-propanoyloxycyclohexyl)methoxy]phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate?
The canonical SMILES for ethyl 3-[[2-[bis[(1-propanoyloxycyclohexyl)methoxy]phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate is CCOC(=O)CCNC(=O)C(Cc1ccc(-c2ccccc2)cc1)NCP(=O)(OCC1(OC(=O)CC)CCCCC1)OCC1(OC(=O)CC)CCCCC1.
What is the InChIKey of ethyl 3-[[2-[bis[(1-propanoyloxycyclohexyl)methoxy]phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate?
The InChIKey is PCPYWKIOWRVRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H59N2O10P/c1-4-36(44)52-40(23-12-8-13-24-40)29-50-54(48,51-30-41(53-37(45)5-2)25-14-9-15-26-41)31-43-35(39(47)42-27-22-38(46)49-6-3)28-32-18-20-34(21-19-32)33-16-10-7-11-17-33/h7,10-11,16-21,35,43H,4-6,8-9,12-15,22-31H2,1-3H3,(H,42,47).
What are the key properties of ethyl 3-[[2-[bis[(1-propanoyloxycyclohexyl)methoxy]phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate?
ethyl 3-[[2-[bis[(1-propanoyloxycyclohexyl)methoxy]phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate has a molecular weight of 770.90 g/mol, XLogP of 7.42, 21 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2-[bis[(1-propanoyloxycyclohexyl)methoxy]phosphorylmethylamino]-3-(4-phenylphenyl)propanoyl]amino]propanoate is sourced from PubChem (CID 19094329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).