methyl (Z)-3-[3-[(Z)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoprop-1-enyl]-5-(2-oxo-2-phenylmethoxyethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate

C33H40N2O10 — CID 15528225

IUPACmethyl (Z)-3-[3-[(Z)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoprop-1-enyl]-5-(2-oxo-2-phenylmethoxyethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
SMILESCOC(=O)/C(=C/c1cc(/C=C(\NC(=O)OC(C)(C)C)C(=O)OC)cc(CC(=O)OCc2ccccc2)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C33H40N2O10/c1-32(2,3)44-30(39)34-25(28(37)41-7)17-22-14-23(18-26(29(38)42-8)35-31(40)45-33(4,5)6)16-24(15-22)19-27(36)43-20-21-12-10-9-11-13-21/h9-18H,19-20H2,1-8H3,(H,34,39)(H,35,40)/b25-17-,26-18-
InChIKeyNUAHIPSWZYUDKF-MFYXSQMNSA-N
MW624.69 g/mol
LogP5.05
Rot. Bonds10

About methyl (Z)-3-[3-[(Z)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoprop-1-enyl]-5-(2-oxo-2-phenylmethoxyethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate

methyl (Z)-3-[3-[(Z)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoprop-1-enyl]-5-(2-oxo-2-phenylmethoxyethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate (PubChem CID 15528225) has the molecular formula C33H40N2O10 and a molecular weight of 624.69 g/mol. Its IUPAC name is methyl (Z)-3-[3-[(Z)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoprop-1-enyl]-5-(2-oxo-2-phenylmethoxyethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-[3-[(Z)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoprop-1-enyl]-5-(2-oxo-2-phenylmethoxyethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
PubChem CID15528225
Molecular FormulaC33H40N2O10
Molecular Weight624.69 g/mol
Exact Mass624.27
IUPAC Namemethyl (Z)-3-[3-[(Z)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoprop-1-enyl]-5-(2-oxo-2-phenylmethoxyethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate
SMILESCOC(=O)/C(=C/c1cc(/C=C(\NC(=O)OC(C)(C)C)C(=O)OC)cc(CC(=O)OCc2ccccc2)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C33H40N2O10/c1-32(2,3)44-30(39)34-25(28(37)41-7)17-22-14-23(18-26(29(38)42-8)35-31(40)45-33(4,5)6)16-24(15-22)19-27(36)43-20-21-12-10-9-11-13-21/h9-18H,19-20H2,1-8H3,(H,34,39)(H,35,40)/b25-17-,26-18-
InChIKeyNUAHIPSWZYUDKF-MFYXSQMNSA-N
XLogP5.05
TPSA155.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500624.69
LogP ≤ 55.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze methyl (Z)-3-[3-[(Z)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoprop-1-enyl]-5-(2-oxo-2-phenylmethoxyethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (Z)-3-[3-[(Z)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoprop-1-enyl]-5-(2-oxo-2-phenylmethoxyethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
The IUPAC name of methyl (Z)-3-[3-[(Z)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoprop-1-enyl]-5-(2-oxo-2-phenylmethoxyethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate (CID 15528225) is methyl (Z)-3-[3-[(Z)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoprop-1-enyl]-5-(2-oxo-2-phenylmethoxyethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate.
What is the SMILES notation for methyl (Z)-3-[3-[(Z)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoprop-1-enyl]-5-(2-oxo-2-phenylmethoxyethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
The canonical SMILES for methyl (Z)-3-[3-[(Z)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoprop-1-enyl]-5-(2-oxo-2-phenylmethoxyethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate is COC(=O)/C(=C/c1cc(/C=C(\NC(=O)OC(C)(C)C)C(=O)OC)cc(CC(=O)OCc2ccccc2)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl (Z)-3-[3-[(Z)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoprop-1-enyl]-5-(2-oxo-2-phenylmethoxyethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
The InChIKey is NUAHIPSWZYUDKF-MFYXSQMNSA-N. The full InChI is InChI=1S/C33H40N2O10/c1-32(2,3)44-30(39)34-25(28(37)41-7)17-22-14-23(18-26(29(38)42-8)35-31(40)45-33(4,5)6)16-24(15-22)19-27(36)43-20-21-12-10-9-11-13-21/h9-18H,19-20H2,1-8H3,(H,34,39)(H,35,40)/b25-17-,26-18-.
What are the key properties of methyl (Z)-3-[3-[(Z)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoprop-1-enyl]-5-(2-oxo-2-phenylmethoxyethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate?
methyl (Z)-3-[3-[(Z)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoprop-1-enyl]-5-(2-oxo-2-phenylmethoxyethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate has a molecular weight of 624.69 g/mol, XLogP of 5.05, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-[3-[(Z)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxoprop-1-enyl]-5-(2-oxo-2-phenylmethoxyethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]prop-2-enoate is sourced from PubChem (CID 15528225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).