(cyclopentylideneamino) N-[6-[3,5-bis[6-[[cyclohexyl-[N-cyclohexyl-C-(cyclopentylideneamino)oxycarbonimidoyl]carbamoyl]amino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyl]-N,N'-dicyclohexylcarbamimidate

C78H129N15O9 — CID 130451870

IUPAC(cyclopentylideneamino) N-[6-[3,5-bis[6-[[cyclohexyl-[N-cyclohexyl-C-(cyclopentylideneamino)oxycarbonimidoyl]carbamoyl]amino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyl]-N,N'-dicyclohexylcarbamimidate
SMILESO=C(NCCCCCCn1c(=O)n(CCCCCCNC(=O)N(/C(=N/C2CCCCC2)ON=C2CCCC2)C2CCCCC2)c(=O)n(CCCCCCNC(=O)N(/C(=N/C2CCCCC2)ON=C2CCCC2)C2CCCCC2)c1=O)N(/C(=N/C1CCCCC1)ON=C1CCCC1)C1CCCCC1
InChIInChI=1S/C78H129N15O9/c94-70(91(67-49-19-10-20-50-67)73(82-61-37-13-7-14-38-61)100-85-64-43-25-26-44-64)79-55-31-1-4-34-58-88-76(97)89(59-35-5-2-32-56-80-71(95)92(68-51-21-11-22-52-68)74(83-62-39-15-8-16-40-62)101-86-65-45-27-28-46-65)78(99)90(77(88)98)60-36-6-3-33-57-81-72(96)93(69-53-23-12-24-54-69)75(84-63-41-17-9-18-42-63)102-87-66-47-29-30-48-66/h61-63,67-69H,1-60H2,(H,79,94)(H,80,95)(H,81,96)/b82-73-,83-74-,84-75-
InChIKeyOEXLDUPKYJWAAY-JKCLEFDGSA-N
MW1420.99 g/mol
LogP15.79
Rot. Bonds30

About (cyclopentylideneamino) N-[6-[3,5-bis[6-[[cyclohexyl-[N-cyclohexyl-C-(cyclopentylideneamino)oxycarbonimidoyl]carbamoyl]amino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyl]-N,N'-dicyclohexylcarbamimidate

(cyclopentylideneamino) N-[6-[3,5-bis[6-[[cyclohexyl-[N-cyclohexyl-C-(cyclopentylideneamino)oxycarbonimidoyl]carbamoyl]amino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyl]-N,N'-dicyclohexylcarbamimidate (PubChem CID 130451870) has the molecular formula C78H129N15O9 and a molecular weight of 1420.99 g/mol. Its IUPAC name is (cyclopentylideneamino) N-[6-[3,5-bis[6-[[cyclohexyl-[N-cyclohexyl-C-(cyclopentylideneamino)oxycarbonimidoyl]carbamoyl]amino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyl]-N,N'-dicyclohexylcarbamimidate.

Molecular Properties

Compound Name(cyclopentylideneamino) N-[6-[3,5-bis[6-[[cyclohexyl-[N-cyclohexyl-C-(cyclopentylideneamino)oxycarbonimidoyl]carbamoyl]amino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyl]-N,N'-dicyclohexylcarbamimidate
PubChem CID130451870
Molecular FormulaC78H129N15O9
Molecular Weight1420.99 g/mol
Exact Mass1420.01
IUPAC Name(cyclopentylideneamino) N-[6-[3,5-bis[6-[[cyclohexyl-[N-cyclohexyl-C-(cyclopentylideneamino)oxycarbonimidoyl]carbamoyl]amino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyl]-N,N'-dicyclohexylcarbamimidate
SMILESO=C(NCCCCCCn1c(=O)n(CCCCCCNC(=O)N(/C(=N/C2CCCCC2)ON=C2CCCC2)C2CCCCC2)c(=O)n(CCCCCCNC(=O)N(/C(=N/C2CCCCC2)ON=C2CCCC2)C2CCCCC2)c1=O)N(/C(=N/C1CCCCC1)ON=C1CCCC1)C1CCCCC1
InChIInChI=1S/C78H129N15O9/c94-70(91(67-49-19-10-20-50-67)73(82-61-37-13-7-14-38-61)100-85-64-43-25-26-44-64)79-55-31-1-4-34-58-88-76(97)89(59-35-5-2-32-56-80-71(95)92(68-51-21-11-22-52-68)74(83-62-39-15-8-16-40-62)101-86-65-45-27-28-46-65)78(99)90(77(88)98)60-36-6-3-33-57-81-72(96)93(69-53-23-12-24-54-69)75(84-63-41-17-9-18-42-63)102-87-66-47-29-30-48-66/h61-63,67-69H,1-60H2,(H,79,94)(H,80,95)(H,81,96)/b82-73-,83-74-,84-75-
InChIKeyOEXLDUPKYJWAAY-JKCLEFDGSA-N
XLogP15.79
TPSA264.87 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds30
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001420.99
LogP ≤ 515.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze (cyclopentylideneamino) N-[6-[3,5-bis[6-[[cyclohexyl-[N-cyclohexyl-C-(cyclopentylideneamino)oxycarbonimidoyl]carbamoyl]amino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyl]-N,N'-dicyclohexylcarbamimidate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (cyclopentylideneamino) N-[6-[3,5-bis[6-[[cyclohexyl-[N-cyclohexyl-C-(cyclopentylideneamino)oxycarbonimidoyl]carbamoyl]amino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyl]-N,N'-dicyclohexylcarbamimidate?
The IUPAC name of (cyclopentylideneamino) N-[6-[3,5-bis[6-[[cyclohexyl-[N-cyclohexyl-C-(cyclopentylideneamino)oxycarbonimidoyl]carbamoyl]amino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyl]-N,N'-dicyclohexylcarbamimidate (CID 130451870) is (cyclopentylideneamino) N-[6-[3,5-bis[6-[[cyclohexyl-[N-cyclohexyl-C-(cyclopentylideneamino)oxycarbonimidoyl]carbamoyl]amino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyl]-N,N'-dicyclohexylcarbamimidate.
What is the SMILES notation for (cyclopentylideneamino) N-[6-[3,5-bis[6-[[cyclohexyl-[N-cyclohexyl-C-(cyclopentylideneamino)oxycarbonimidoyl]carbamoyl]amino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyl]-N,N'-dicyclohexylcarbamimidate?
The canonical SMILES for (cyclopentylideneamino) N-[6-[3,5-bis[6-[[cyclohexyl-[N-cyclohexyl-C-(cyclopentylideneamino)oxycarbonimidoyl]carbamoyl]amino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyl]-N,N'-dicyclohexylcarbamimidate is O=C(NCCCCCCn1c(=O)n(CCCCCCNC(=O)N(/C(=N/C2CCCCC2)ON=C2CCCC2)C2CCCCC2)c(=O)n(CCCCCCNC(=O)N(/C(=N/C2CCCCC2)ON=C2CCCC2)C2CCCCC2)c1=O)N(/C(=N/C1CCCCC1)ON=C1CCCC1)C1CCCCC1.
What is the InChIKey of (cyclopentylideneamino) N-[6-[3,5-bis[6-[[cyclohexyl-[N-cyclohexyl-C-(cyclopentylideneamino)oxycarbonimidoyl]carbamoyl]amino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyl]-N,N'-dicyclohexylcarbamimidate?
The InChIKey is OEXLDUPKYJWAAY-JKCLEFDGSA-N. The full InChI is InChI=1S/C78H129N15O9/c94-70(91(67-49-19-10-20-50-67)73(82-61-37-13-7-14-38-61)100-85-64-43-25-26-44-64)79-55-31-1-4-34-58-88-76(97)89(59-35-5-2-32-56-80-71(95)92(68-51-21-11-22-52-68)74(83-62-39-15-8-16-40-62)101-86-65-45-27-28-46-65)78(99)90(77(88)98)60-36-6-3-33-57-81-72(96)93(69-53-23-12-24-54-69)75(84-63-41-17-9-18-42-63)102-87-66-47-29-30-48-66/h61-63,67-69H,1-60H2,(H,79,94)(H,80,95)(H,81,96)/b82-73-,83-74-,84-75-.
What are the key properties of (cyclopentylideneamino) N-[6-[3,5-bis[6-[[cyclohexyl-[N-cyclohexyl-C-(cyclopentylideneamino)oxycarbonimidoyl]carbamoyl]amino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyl]-N,N'-dicyclohexylcarbamimidate?
(cyclopentylideneamino) N-[6-[3,5-bis[6-[[cyclohexyl-[N-cyclohexyl-C-(cyclopentylideneamino)oxycarbonimidoyl]carbamoyl]amino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyl]-N,N'-dicyclohexylcarbamimidate has a molecular weight of 1420.99 g/mol, XLogP of 15.79, 30 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (cyclopentylideneamino) N-[6-[3,5-bis[6-[[cyclohexyl-[N-cyclohexyl-C-(cyclopentylideneamino)oxycarbonimidoyl]carbamoyl]amino]hexyl]-2,4,6-trioxo-1,3,5-triazinan-1-yl]hexylcarbamoyl]-N,N'-dicyclohexylcarbamimidate is sourced from PubChem (CID 130451870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).