ethyl 2-[4-[(1R)-1-(benzhydrylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]-2-methylpropanoate

C32H38N2O5 — CID 166441320

IUPACethyl 2-[4-[(1R)-1-(benzhydrylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc([C@H](CNC(=O)OC(C)(C)C)N=C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H38N2O5/c1-7-37-29(35)32(5,6)38-26-20-18-23(19-21-26)27(22-33-30(36)39-31(2,3)4)34-28(24-14-10-8-11-15-24)25-16-12-9-13-17-25/h8-21,27H,7,22H2,1-6H3,(H,33,36)/t27-/m0/s1
InChIKeyPTWQLGHCSMBLQF-MHZLTWQESA-N
MW530.67 g/mol
LogP6.51
Rot. Bonds10

About ethyl 2-[4-[(1R)-1-(benzhydrylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]-2-methylpropanoate

ethyl 2-[4-[(1R)-1-(benzhydrylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]-2-methylpropanoate (PubChem CID 166441320) has the molecular formula C32H38N2O5 and a molecular weight of 530.67 g/mol. Its IUPAC name is ethyl 2-[4-[(1R)-1-(benzhydrylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[4-[(1R)-1-(benzhydrylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]-2-methylpropanoate
PubChem CID166441320
Molecular FormulaC32H38N2O5
Molecular Weight530.67 g/mol
Exact Mass530.28
IUPAC Nameethyl 2-[4-[(1R)-1-(benzhydrylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]-2-methylpropanoate
SMILESCCOC(=O)C(C)(C)Oc1ccc([C@H](CNC(=O)OC(C)(C)C)N=C(c2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C32H38N2O5/c1-7-37-29(35)32(5,6)38-26-20-18-23(19-21-26)27(22-33-30(36)39-31(2,3)4)34-28(24-14-10-8-11-15-24)25-16-12-9-13-17-25/h8-21,27H,7,22H2,1-6H3,(H,33,36)/t27-/m0/s1
InChIKeyPTWQLGHCSMBLQF-MHZLTWQESA-N
XLogP6.51
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.67
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[(1R)-1-(benzhydrylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[4-[(1R)-1-(benzhydrylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]-2-methylpropanoate (CID 166441320) is ethyl 2-[4-[(1R)-1-(benzhydrylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[4-[(1R)-1-(benzhydrylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[4-[(1R)-1-(benzhydrylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]-2-methylpropanoate is CCOC(=O)C(C)(C)Oc1ccc([C@H](CNC(=O)OC(C)(C)C)N=C(c2ccccc2)c2ccccc2)cc1.
What is the InChIKey of ethyl 2-[4-[(1R)-1-(benzhydrylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]-2-methylpropanoate?
The InChIKey is PTWQLGHCSMBLQF-MHZLTWQESA-N. The full InChI is InChI=1S/C32H38N2O5/c1-7-37-29(35)32(5,6)38-26-20-18-23(19-21-26)27(22-33-30(36)39-31(2,3)4)34-28(24-14-10-8-11-15-24)25-16-12-9-13-17-25/h8-21,27H,7,22H2,1-6H3,(H,33,36)/t27-/m0/s1.
What are the key properties of ethyl 2-[4-[(1R)-1-(benzhydrylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]-2-methylpropanoate?
ethyl 2-[4-[(1R)-1-(benzhydrylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]-2-methylpropanoate has a molecular weight of 530.67 g/mol, XLogP of 6.51, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[(1R)-1-(benzhydrylideneamino)-2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]phenoxy]-2-methylpropanoate is sourced from PubChem (CID 166441320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).