methyl 2-[[(1R)-1-[4-[[(3Z,5E)-5-fluoroocta-1,3,5,7-tetraen-2-yl]amino]-3-methanimidoylphenoxy]-1-phenylpropan-2-yl]amino]-2-oxoacetate

C27H28FN3O4 — CID 143700948

IUPACmethyl 2-[[(1R)-1-[4-[[(3Z,5E)-5-fluoroocta-1,3,5,7-tetraen-2-yl]amino]-3-methanimidoylphenoxy]-1-phenylpropan-2-yl]amino]-2-oxoacetate
SMILES[H]/N=C/c1cc(O[C@H](c2ccccc2)C(C)NC(=O)C(=O)OC)ccc1NC(=C)/C=C\C(F)=C/C=C
InChIInChI=1S/C27H28FN3O4/c1-5-9-22(28)13-12-18(2)30-24-15-14-23(16-21(24)17-29)35-25(20-10-7-6-8-11-20)19(3)31-26(32)27(33)34-4/h5-17,19,25,29-30H,1-2H2,3-4H3,(H,31,32)/b13-12-,22-9+,29-17+/t19?,25-/m0/s1
InChIKeySYXKNKQITVSTMC-OYHDMZNKSA-N
MW477.54 g/mol
LogP5.00
Rot. Bonds11

About methyl 2-[[(1R)-1-[4-[[(3Z,5E)-5-fluoroocta-1,3,5,7-tetraen-2-yl]amino]-3-methanimidoylphenoxy]-1-phenylpropan-2-yl]amino]-2-oxoacetate

methyl 2-[[(1R)-1-[4-[[(3Z,5E)-5-fluoroocta-1,3,5,7-tetraen-2-yl]amino]-3-methanimidoylphenoxy]-1-phenylpropan-2-yl]amino]-2-oxoacetate (PubChem CID 143700948) has the molecular formula C27H28FN3O4 and a molecular weight of 477.54 g/mol. Its IUPAC name is methyl 2-[[(1R)-1-[4-[[(3Z,5E)-5-fluoroocta-1,3,5,7-tetraen-2-yl]amino]-3-methanimidoylphenoxy]-1-phenylpropan-2-yl]amino]-2-oxoacetate.

Molecular Properties

Compound Namemethyl 2-[[(1R)-1-[4-[[(3Z,5E)-5-fluoroocta-1,3,5,7-tetraen-2-yl]amino]-3-methanimidoylphenoxy]-1-phenylpropan-2-yl]amino]-2-oxoacetate
PubChem CID143700948
Molecular FormulaC27H28FN3O4
Molecular Weight477.54 g/mol
Exact Mass477.21
IUPAC Namemethyl 2-[[(1R)-1-[4-[[(3Z,5E)-5-fluoroocta-1,3,5,7-tetraen-2-yl]amino]-3-methanimidoylphenoxy]-1-phenylpropan-2-yl]amino]-2-oxoacetate
SMILES[H]/N=C/c1cc(O[C@H](c2ccccc2)C(C)NC(=O)C(=O)OC)ccc1NC(=C)/C=C\C(F)=C/C=C
InChIInChI=1S/C27H28FN3O4/c1-5-9-22(28)13-12-18(2)30-24-15-14-23(16-21(24)17-29)35-25(20-10-7-6-8-11-20)19(3)31-26(32)27(33)34-4/h5-17,19,25,29-30H,1-2H2,3-4H3,(H,31,32)/b13-12-,22-9+,29-17+/t19?,25-/m0/s1
InChIKeySYXKNKQITVSTMC-OYHDMZNKSA-N
XLogP5.00
TPSA100.51 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.54
LogP ≤ 55.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze methyl 2-[[(1R)-1-[4-[[(3Z,5E)-5-fluoroocta-1,3,5,7-tetraen-2-yl]amino]-3-methanimidoylphenoxy]-1-phenylpropan-2-yl]amino]-2-oxoacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(1R)-1-[4-[[(3Z,5E)-5-fluoroocta-1,3,5,7-tetraen-2-yl]amino]-3-methanimidoylphenoxy]-1-phenylpropan-2-yl]amino]-2-oxoacetate?
The IUPAC name of methyl 2-[[(1R)-1-[4-[[(3Z,5E)-5-fluoroocta-1,3,5,7-tetraen-2-yl]amino]-3-methanimidoylphenoxy]-1-phenylpropan-2-yl]amino]-2-oxoacetate (CID 143700948) is methyl 2-[[(1R)-1-[4-[[(3Z,5E)-5-fluoroocta-1,3,5,7-tetraen-2-yl]amino]-3-methanimidoylphenoxy]-1-phenylpropan-2-yl]amino]-2-oxoacetate.
What is the SMILES notation for methyl 2-[[(1R)-1-[4-[[(3Z,5E)-5-fluoroocta-1,3,5,7-tetraen-2-yl]amino]-3-methanimidoylphenoxy]-1-phenylpropan-2-yl]amino]-2-oxoacetate?
The canonical SMILES for methyl 2-[[(1R)-1-[4-[[(3Z,5E)-5-fluoroocta-1,3,5,7-tetraen-2-yl]amino]-3-methanimidoylphenoxy]-1-phenylpropan-2-yl]amino]-2-oxoacetate is [H]/N=C/c1cc(O[C@H](c2ccccc2)C(C)NC(=O)C(=O)OC)ccc1NC(=C)/C=C\C(F)=C/C=C.
What is the InChIKey of methyl 2-[[(1R)-1-[4-[[(3Z,5E)-5-fluoroocta-1,3,5,7-tetraen-2-yl]amino]-3-methanimidoylphenoxy]-1-phenylpropan-2-yl]amino]-2-oxoacetate?
The InChIKey is SYXKNKQITVSTMC-OYHDMZNKSA-N. The full InChI is InChI=1S/C27H28FN3O4/c1-5-9-22(28)13-12-18(2)30-24-15-14-23(16-21(24)17-29)35-25(20-10-7-6-8-11-20)19(3)31-26(32)27(33)34-4/h5-17,19,25,29-30H,1-2H2,3-4H3,(H,31,32)/b13-12-,22-9+,29-17+/t19?,25-/m0/s1.
What are the key properties of methyl 2-[[(1R)-1-[4-[[(3Z,5E)-5-fluoroocta-1,3,5,7-tetraen-2-yl]amino]-3-methanimidoylphenoxy]-1-phenylpropan-2-yl]amino]-2-oxoacetate?
methyl 2-[[(1R)-1-[4-[[(3Z,5E)-5-fluoroocta-1,3,5,7-tetraen-2-yl]amino]-3-methanimidoylphenoxy]-1-phenylpropan-2-yl]amino]-2-oxoacetate has a molecular weight of 477.54 g/mol, XLogP of 5.00, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(1R)-1-[4-[[(3Z,5E)-5-fluoroocta-1,3,5,7-tetraen-2-yl]amino]-3-methanimidoylphenoxy]-1-phenylpropan-2-yl]amino]-2-oxoacetate is sourced from PubChem (CID 143700948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).