methyl 2-[2-[4-[[4-[2-[4-[(4-cyanatocyclohexyl)methyl]cyclohexyl]imino-3-(1-methoxy-1-oxopropan-2-yl)-4-oxo-1,3-diazetidin-1-yl]cyclohexyl]methyl]cyclohexyl]imino-3-[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]-4-oxo-1,3-diazetidin-1-yl]propanoate

C53H80N8O8 — CID 158116119

IUPACmethyl 2-[2-[4-[[4-[2-[4-[(4-cyanatocyclohexyl)methyl]cyclohexyl]imino-3-(1-methoxy-1-oxopropan-2-yl)-4-oxo-1,3-diazetidin-1-yl]cyclohexyl]methyl]cyclohexyl]imino-3-[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]-4-oxo-1,3-diazetidin-1-yl]propanoate
SMILESCOC(=O)C(C)N1C(=O)N(C2CCC(CC3CCC(N=C=O)CC3)CC2)/C1=N/C1CCC(CC2CCC(N3C(=O)N(C(C)C(=O)OC)/C3=N\C3CCC(CC4CCC(OC#N)CC4)CC3)CC2)CC1
InChIInChI=1S/C53H80N8O8/c1-34(48(63)67-3)58-50(60(52(58)65)45-23-11-39(12-24-45)29-36-5-17-42(18-6-36)55-33-62)56-43-19-7-37(8-20-43)30-40-13-25-46(26-14-40)61-51(59(53(61)66)35(2)49(64)68-4)57-44-21-9-38(10-22-44)31-41-15-27-47(28-16-41)69-32-54/h34-47H,5-31H2,1-4H3/b56-50+,57-51+
InChIKeyFRAGBONEAYGGHE-WYOJWAIXSA-N
MW957.27 g/mol
LogP9.65
Rot. Bonds16

About methyl 2-[2-[4-[[4-[2-[4-[(4-cyanatocyclohexyl)methyl]cyclohexyl]imino-3-(1-methoxy-1-oxopropan-2-yl)-4-oxo-1,3-diazetidin-1-yl]cyclohexyl]methyl]cyclohexyl]imino-3-[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]-4-oxo-1,3-diazetidin-1-yl]propanoate

methyl 2-[2-[4-[[4-[2-[4-[(4-cyanatocyclohexyl)methyl]cyclohexyl]imino-3-(1-methoxy-1-oxopropan-2-yl)-4-oxo-1,3-diazetidin-1-yl]cyclohexyl]methyl]cyclohexyl]imino-3-[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]-4-oxo-1,3-diazetidin-1-yl]propanoate (PubChem CID 158116119) has the molecular formula C53H80N8O8 and a molecular weight of 957.27 g/mol. Its IUPAC name is methyl 2-[2-[4-[[4-[2-[4-[(4-cyanatocyclohexyl)methyl]cyclohexyl]imino-3-(1-methoxy-1-oxopropan-2-yl)-4-oxo-1,3-diazetidin-1-yl]cyclohexyl]methyl]cyclohexyl]imino-3-[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]-4-oxo-1,3-diazetidin-1-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[2-[4-[[4-[2-[4-[(4-cyanatocyclohexyl)methyl]cyclohexyl]imino-3-(1-methoxy-1-oxopropan-2-yl)-4-oxo-1,3-diazetidin-1-yl]cyclohexyl]methyl]cyclohexyl]imino-3-[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]-4-oxo-1,3-diazetidin-1-yl]propanoate
PubChem CID158116119
Molecular FormulaC53H80N8O8
Molecular Weight957.27 g/mol
Exact Mass956.61
IUPAC Namemethyl 2-[2-[4-[[4-[2-[4-[(4-cyanatocyclohexyl)methyl]cyclohexyl]imino-3-(1-methoxy-1-oxopropan-2-yl)-4-oxo-1,3-diazetidin-1-yl]cyclohexyl]methyl]cyclohexyl]imino-3-[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]-4-oxo-1,3-diazetidin-1-yl]propanoate
SMILESCOC(=O)C(C)N1C(=O)N(C2CCC(CC3CCC(N=C=O)CC3)CC2)/C1=N/C1CCC(CC2CCC(N3C(=O)N(C(C)C(=O)OC)/C3=N\C3CCC(CC4CCC(OC#N)CC4)CC3)CC2)CC1
InChIInChI=1S/C53H80N8O8/c1-34(48(63)67-3)58-50(60(52(58)65)45-23-11-39(12-24-45)29-36-5-17-42(18-6-36)55-33-62)56-43-19-7-37(8-20-43)30-40-13-25-46(26-14-40)61-51(59(53(61)66)35(2)49(64)68-4)57-44-21-9-38(10-22-44)31-41-15-27-47(28-16-41)69-32-54/h34-47H,5-31H2,1-4H3/b56-50+,57-51+
InChIKeyFRAGBONEAYGGHE-WYOJWAIXSA-N
XLogP9.65
TPSA186.87 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds16
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500957.27
LogP ≤ 59.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

Analyze methyl 2-[2-[4-[[4-[2-[4-[(4-cyanatocyclohexyl)methyl]cyclohexyl]imino-3-(1-methoxy-1-oxopropan-2-yl)-4-oxo-1,3-diazetidin-1-yl]cyclohexyl]methyl]cyclohexyl]imino-3-[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]-4-oxo-1,3-diazetidin-1-yl]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-[4-[[4-[2-[4-[(4-cyanatocyclohexyl)methyl]cyclohexyl]imino-3-(1-methoxy-1-oxopropan-2-yl)-4-oxo-1,3-diazetidin-1-yl]cyclohexyl]methyl]cyclohexyl]imino-3-[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]-4-oxo-1,3-diazetidin-1-yl]propanoate?
The IUPAC name of methyl 2-[2-[4-[[4-[2-[4-[(4-cyanatocyclohexyl)methyl]cyclohexyl]imino-3-(1-methoxy-1-oxopropan-2-yl)-4-oxo-1,3-diazetidin-1-yl]cyclohexyl]methyl]cyclohexyl]imino-3-[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]-4-oxo-1,3-diazetidin-1-yl]propanoate (CID 158116119) is methyl 2-[2-[4-[[4-[2-[4-[(4-cyanatocyclohexyl)methyl]cyclohexyl]imino-3-(1-methoxy-1-oxopropan-2-yl)-4-oxo-1,3-diazetidin-1-yl]cyclohexyl]methyl]cyclohexyl]imino-3-[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]-4-oxo-1,3-diazetidin-1-yl]propanoate.
What is the SMILES notation for methyl 2-[2-[4-[[4-[2-[4-[(4-cyanatocyclohexyl)methyl]cyclohexyl]imino-3-(1-methoxy-1-oxopropan-2-yl)-4-oxo-1,3-diazetidin-1-yl]cyclohexyl]methyl]cyclohexyl]imino-3-[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]-4-oxo-1,3-diazetidin-1-yl]propanoate?
The canonical SMILES for methyl 2-[2-[4-[[4-[2-[4-[(4-cyanatocyclohexyl)methyl]cyclohexyl]imino-3-(1-methoxy-1-oxopropan-2-yl)-4-oxo-1,3-diazetidin-1-yl]cyclohexyl]methyl]cyclohexyl]imino-3-[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]-4-oxo-1,3-diazetidin-1-yl]propanoate is COC(=O)C(C)N1C(=O)N(C2CCC(CC3CCC(N=C=O)CC3)CC2)/C1=N/C1CCC(CC2CCC(N3C(=O)N(C(C)C(=O)OC)/C3=N\C3CCC(CC4CCC(OC#N)CC4)CC3)CC2)CC1.
What is the InChIKey of methyl 2-[2-[4-[[4-[2-[4-[(4-cyanatocyclohexyl)methyl]cyclohexyl]imino-3-(1-methoxy-1-oxopropan-2-yl)-4-oxo-1,3-diazetidin-1-yl]cyclohexyl]methyl]cyclohexyl]imino-3-[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]-4-oxo-1,3-diazetidin-1-yl]propanoate?
The InChIKey is FRAGBONEAYGGHE-WYOJWAIXSA-N. The full InChI is InChI=1S/C53H80N8O8/c1-34(48(63)67-3)58-50(60(52(58)65)45-23-11-39(12-24-45)29-36-5-17-42(18-6-36)55-33-62)56-43-19-7-37(8-20-43)30-40-13-25-46(26-14-40)61-51(59(53(61)66)35(2)49(64)68-4)57-44-21-9-38(10-22-44)31-41-15-27-47(28-16-41)69-32-54/h34-47H,5-31H2,1-4H3/b56-50+,57-51+.
What are the key properties of methyl 2-[2-[4-[[4-[2-[4-[(4-cyanatocyclohexyl)methyl]cyclohexyl]imino-3-(1-methoxy-1-oxopropan-2-yl)-4-oxo-1,3-diazetidin-1-yl]cyclohexyl]methyl]cyclohexyl]imino-3-[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]-4-oxo-1,3-diazetidin-1-yl]propanoate?
methyl 2-[2-[4-[[4-[2-[4-[(4-cyanatocyclohexyl)methyl]cyclohexyl]imino-3-(1-methoxy-1-oxopropan-2-yl)-4-oxo-1,3-diazetidin-1-yl]cyclohexyl]methyl]cyclohexyl]imino-3-[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]-4-oxo-1,3-diazetidin-1-yl]propanoate has a molecular weight of 957.27 g/mol, XLogP of 9.65, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-[4-[[4-[2-[4-[(4-cyanatocyclohexyl)methyl]cyclohexyl]imino-3-(1-methoxy-1-oxopropan-2-yl)-4-oxo-1,3-diazetidin-1-yl]cyclohexyl]methyl]cyclohexyl]imino-3-[4-[(4-isocyanatocyclohexyl)methyl]cyclohexyl]-4-oxo-1,3-diazetidin-1-yl]propanoate is sourced from PubChem (CID 158116119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).