butyl N-[3-[[[5-[1,3-bis[3-[[[5-(butoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methyliminomethylideneamino]methyl]-3,5,5-trimethylcyclohexyl]-4-hydroxy-2,6-dioxopyrimidin-5-yl]-1,3,3-trimethylcyclohexyl]methyliminomethylideneamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate

C82H139N11O9 — CID 90788441

IUPACbutyl N-[3-[[[5-[1,3-bis[3-[[[5-(butoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methyliminomethylideneamino]methyl]-3,5,5-trimethylcyclohexyl]-4-hydroxy-2,6-dioxopyrimidin-5-yl]-1,3,3-trimethylcyclohexyl]methyliminomethylideneamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate
SMILESCCCCOC(=O)NC1CC(C)(C)CC(C)(CN=C=NCC2(C)CC(c3c(O)n(C4CC(C)(C)CC(C)(CN=C=NCC5(C)CC(NC(=O)OCCCC)CC(C)(C)C5)C4)c(=O)n(C4CC(C)(C)CC(C)(CN=C=NCC5(C)CC(NC(=O)OCCCC)CC(C)(C)C5)C4)c3=O)CC(C)(C)C2)C1
InChIInChI=1S/C82H139N11O9/c1-22-25-28-100-67(96)89-59-33-72(6,7)44-78(17,36-59)50-84-55-83-49-77(16)32-58(31-71(4,5)43-77)64-65(94)92(62-39-75(12,13)47-81(20,41-62)53-87-56-85-51-79(18)37-60(34-73(8,9)45-79)90-68(97)101-29-26-23-2)70(99)93(66(64)95)63-40-76(14,15)48-82(21,42-63)54-88-57-86-52-80(19)38-61(35-74(10,11)46-80)91-69(98)102-30-27-24-3/h58-63,94H,22-54H2,1-21H3,(H,89,96)(H,90,97)(H,91,98)
InChIKeyQVALALMNGPIELU-UHFFFAOYSA-N
MW1423.08 g/mol
LogP18.39
Rot. Bonds27

About butyl N-[3-[[[5-[1,3-bis[3-[[[5-(butoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methyliminomethylideneamino]methyl]-3,5,5-trimethylcyclohexyl]-4-hydroxy-2,6-dioxopyrimidin-5-yl]-1,3,3-trimethylcyclohexyl]methyliminomethylideneamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate

butyl N-[3-[[[5-[1,3-bis[3-[[[5-(butoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methyliminomethylideneamino]methyl]-3,5,5-trimethylcyclohexyl]-4-hydroxy-2,6-dioxopyrimidin-5-yl]-1,3,3-trimethylcyclohexyl]methyliminomethylideneamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate (PubChem CID 90788441) has the molecular formula C82H139N11O9 and a molecular weight of 1423.08 g/mol. Its IUPAC name is butyl N-[3-[[[5-[1,3-bis[3-[[[5-(butoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methyliminomethylideneamino]methyl]-3,5,5-trimethylcyclohexyl]-4-hydroxy-2,6-dioxopyrimidin-5-yl]-1,3,3-trimethylcyclohexyl]methyliminomethylideneamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate.

Molecular Properties

Compound Namebutyl N-[3-[[[5-[1,3-bis[3-[[[5-(butoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methyliminomethylideneamino]methyl]-3,5,5-trimethylcyclohexyl]-4-hydroxy-2,6-dioxopyrimidin-5-yl]-1,3,3-trimethylcyclohexyl]methyliminomethylideneamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate
PubChem CID90788441
Molecular FormulaC82H139N11O9
Molecular Weight1423.08 g/mol
Exact Mass1422.08
IUPAC Namebutyl N-[3-[[[5-[1,3-bis[3-[[[5-(butoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methyliminomethylideneamino]methyl]-3,5,5-trimethylcyclohexyl]-4-hydroxy-2,6-dioxopyrimidin-5-yl]-1,3,3-trimethylcyclohexyl]methyliminomethylideneamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate
SMILESCCCCOC(=O)NC1CC(C)(C)CC(C)(CN=C=NCC2(C)CC(c3c(O)n(C4CC(C)(C)CC(C)(CN=C=NCC5(C)CC(NC(=O)OCCCC)CC(C)(C)C5)C4)c(=O)n(C4CC(C)(C)CC(C)(CN=C=NCC5(C)CC(NC(=O)OCCCC)CC(C)(C)C5)C4)c3=O)CC(C)(C)C2)C1
InChIInChI=1S/C82H139N11O9/c1-22-25-28-100-67(96)89-59-33-72(6,7)44-78(17,36-59)50-84-55-83-49-77(16)32-58(31-71(4,5)43-77)64-65(94)92(62-39-75(12,13)47-81(20,41-62)53-87-56-85-51-79(18)37-60(34-73(8,9)45-79)90-68(97)101-29-26-23-2)70(99)93(66(64)95)63-40-76(14,15)48-82(21,42-63)54-88-57-86-52-80(19)38-61(35-74(10,11)46-80)91-69(98)102-30-27-24-3/h58-63,94H,22-54H2,1-21H3,(H,89,96)(H,90,97)(H,91,98)
InChIKeyQVALALMNGPIELU-UHFFFAOYSA-N
XLogP18.39
TPSA253.38 Ų
H-Bond Donors4
H-Bond Acceptors17
Rotatable Bonds27
Heavy Atoms102
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001423.08
LogP ≤ 518.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1017

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze butyl N-[3-[[[5-[1,3-bis[3-[[[5-(butoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methyliminomethylideneamino]methyl]-3,5,5-trimethylcyclohexyl]-4-hydroxy-2,6-dioxopyrimidin-5-yl]-1,3,3-trimethylcyclohexyl]methyliminomethylideneamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate 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 butyl N-[3-[[[5-[1,3-bis[3-[[[5-(butoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methyliminomethylideneamino]methyl]-3,5,5-trimethylcyclohexyl]-4-hydroxy-2,6-dioxopyrimidin-5-yl]-1,3,3-trimethylcyclohexyl]methyliminomethylideneamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The IUPAC name of butyl N-[3-[[[5-[1,3-bis[3-[[[5-(butoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methyliminomethylideneamino]methyl]-3,5,5-trimethylcyclohexyl]-4-hydroxy-2,6-dioxopyrimidin-5-yl]-1,3,3-trimethylcyclohexyl]methyliminomethylideneamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate (CID 90788441) is butyl N-[3-[[[5-[1,3-bis[3-[[[5-(butoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methyliminomethylideneamino]methyl]-3,5,5-trimethylcyclohexyl]-4-hydroxy-2,6-dioxopyrimidin-5-yl]-1,3,3-trimethylcyclohexyl]methyliminomethylideneamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate.
What is the SMILES notation for butyl N-[3-[[[5-[1,3-bis[3-[[[5-(butoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methyliminomethylideneamino]methyl]-3,5,5-trimethylcyclohexyl]-4-hydroxy-2,6-dioxopyrimidin-5-yl]-1,3,3-trimethylcyclohexyl]methyliminomethylideneamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The canonical SMILES for butyl N-[3-[[[5-[1,3-bis[3-[[[5-(butoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methyliminomethylideneamino]methyl]-3,5,5-trimethylcyclohexyl]-4-hydroxy-2,6-dioxopyrimidin-5-yl]-1,3,3-trimethylcyclohexyl]methyliminomethylideneamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate is CCCCOC(=O)NC1CC(C)(C)CC(C)(CN=C=NCC2(C)CC(c3c(O)n(C4CC(C)(C)CC(C)(CN=C=NCC5(C)CC(NC(=O)OCCCC)CC(C)(C)C5)C4)c(=O)n(C4CC(C)(C)CC(C)(CN=C=NCC5(C)CC(NC(=O)OCCCC)CC(C)(C)C5)C4)c3=O)CC(C)(C)C2)C1.
What is the InChIKey of butyl N-[3-[[[5-[1,3-bis[3-[[[5-(butoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methyliminomethylideneamino]methyl]-3,5,5-trimethylcyclohexyl]-4-hydroxy-2,6-dioxopyrimidin-5-yl]-1,3,3-trimethylcyclohexyl]methyliminomethylideneamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate?
The InChIKey is QVALALMNGPIELU-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H139N11O9/c1-22-25-28-100-67(96)89-59-33-72(6,7)44-78(17,36-59)50-84-55-83-49-77(16)32-58(31-71(4,5)43-77)64-65(94)92(62-39-75(12,13)47-81(20,41-62)53-87-56-85-51-79(18)37-60(34-73(8,9)45-79)90-68(97)101-29-26-23-2)70(99)93(66(64)95)63-40-76(14,15)48-82(21,42-63)54-88-57-86-52-80(19)38-61(35-74(10,11)46-80)91-69(98)102-30-27-24-3/h58-63,94H,22-54H2,1-21H3,(H,89,96)(H,90,97)(H,91,98).
What are the key properties of butyl N-[3-[[[5-[1,3-bis[3-[[[5-(butoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methyliminomethylideneamino]methyl]-3,5,5-trimethylcyclohexyl]-4-hydroxy-2,6-dioxopyrimidin-5-yl]-1,3,3-trimethylcyclohexyl]methyliminomethylideneamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate?
butyl N-[3-[[[5-[1,3-bis[3-[[[5-(butoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methyliminomethylideneamino]methyl]-3,5,5-trimethylcyclohexyl]-4-hydroxy-2,6-dioxopyrimidin-5-yl]-1,3,3-trimethylcyclohexyl]methyliminomethylideneamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate has a molecular weight of 1423.08 g/mol, XLogP of 18.39, 27 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.
Where does this data come from?
All data for butyl N-[3-[[[5-[1,3-bis[3-[[[5-(butoxycarbonylamino)-1,3,3-trimethylcyclohexyl]methyliminomethylideneamino]methyl]-3,5,5-trimethylcyclohexyl]-4-hydroxy-2,6-dioxopyrimidin-5-yl]-1,3,3-trimethylcyclohexyl]methyliminomethylideneamino]methyl]-3,5,5-trimethylcyclohexyl]carbamate is sourced from PubChem (CID 90788441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).