4-[[[(2R,3S)-4-cyclohexyl-2-hydroxy-3-[[2-[(3R)-3-[4-methoxybutoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]butyl]amino]methyl]benzonitrile

C39H52N4O5 — CID 87182720

IUPAC4-[[[(2R,3S)-4-cyclohexyl-2-hydroxy-3-[[2-[(3R)-3-[4-methoxybutoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]butyl]amino]methyl]benzonitrile
SMILESCOCCCCOC(c1ccccc1)[C@@H]1CCCN(c2c(N[C@@H](CC3CCCCC3)[C@H](O)CNCc3ccc(C#N)cc3)c(=O)c2=O)C1
InChIInChI=1S/C39H52N4O5/c1-47-21-8-9-22-48-39(31-13-6-3-7-14-31)32-15-10-20-43(27-32)36-35(37(45)38(36)46)42-33(23-28-11-4-2-5-12-28)34(44)26-41-25-30-18-16-29(24-40)17-19-30/h3,6-7,13-14,16-19,28,32-34,39,41-42,44H,2,4-5,8-12,15,20-23,25-27H2,1H3/t32-,33+,34-,39?/m1/s1
InChIKeyIGWWWZVNHFKVOX-BZCIXLTASA-N
MW656.87 g/mol
LogP5.46
Rot. Bonds18

About 4-[[[(2R,3S)-4-cyclohexyl-2-hydroxy-3-[[2-[(3R)-3-[4-methoxybutoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]butyl]amino]methyl]benzonitrile

4-[[[(2R,3S)-4-cyclohexyl-2-hydroxy-3-[[2-[(3R)-3-[4-methoxybutoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]butyl]amino]methyl]benzonitrile (PubChem CID 87182720) has the molecular formula C39H52N4O5 and a molecular weight of 656.87 g/mol. Its IUPAC name is 4-[[[(2R,3S)-4-cyclohexyl-2-hydroxy-3-[[2-[(3R)-3-[4-methoxybutoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]butyl]amino]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[[(2R,3S)-4-cyclohexyl-2-hydroxy-3-[[2-[(3R)-3-[4-methoxybutoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]butyl]amino]methyl]benzonitrile
PubChem CID87182720
Molecular FormulaC39H52N4O5
Molecular Weight656.87 g/mol
Exact Mass656.39
IUPAC Name4-[[[(2R,3S)-4-cyclohexyl-2-hydroxy-3-[[2-[(3R)-3-[4-methoxybutoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]butyl]amino]methyl]benzonitrile
SMILESCOCCCCOC(c1ccccc1)[C@@H]1CCCN(c2c(N[C@@H](CC3CCCCC3)[C@H](O)CNCc3ccc(C#N)cc3)c(=O)c2=O)C1
InChIInChI=1S/C39H52N4O5/c1-47-21-8-9-22-48-39(31-13-6-3-7-14-31)32-15-10-20-43(27-32)36-35(37(45)38(36)46)42-33(23-28-11-4-2-5-12-28)34(44)26-41-25-30-18-16-29(24-40)17-19-30/h3,6-7,13-14,16-19,28,32-34,39,41-42,44H,2,4-5,8-12,15,20-23,25-27H2,1H3/t32-,33+,34-,39?/m1/s1
InChIKeyIGWWWZVNHFKVOX-BZCIXLTASA-N
XLogP5.46
TPSA123.92 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.87
LogP ≤ 55.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[[[(2R,3S)-4-cyclohexyl-2-hydroxy-3-[[2-[(3R)-3-[4-methoxybutoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]butyl]amino]methyl]benzonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[[(2R,3S)-4-cyclohexyl-2-hydroxy-3-[[2-[(3R)-3-[4-methoxybutoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]butyl]amino]methyl]benzonitrile?
The IUPAC name of 4-[[[(2R,3S)-4-cyclohexyl-2-hydroxy-3-[[2-[(3R)-3-[4-methoxybutoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]butyl]amino]methyl]benzonitrile (CID 87182720) is 4-[[[(2R,3S)-4-cyclohexyl-2-hydroxy-3-[[2-[(3R)-3-[4-methoxybutoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]butyl]amino]methyl]benzonitrile.
What is the SMILES notation for 4-[[[(2R,3S)-4-cyclohexyl-2-hydroxy-3-[[2-[(3R)-3-[4-methoxybutoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]butyl]amino]methyl]benzonitrile?
The canonical SMILES for 4-[[[(2R,3S)-4-cyclohexyl-2-hydroxy-3-[[2-[(3R)-3-[4-methoxybutoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]butyl]amino]methyl]benzonitrile is COCCCCOC(c1ccccc1)[C@@H]1CCCN(c2c(N[C@@H](CC3CCCCC3)[C@H](O)CNCc3ccc(C#N)cc3)c(=O)c2=O)C1.
What is the InChIKey of 4-[[[(2R,3S)-4-cyclohexyl-2-hydroxy-3-[[2-[(3R)-3-[4-methoxybutoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]butyl]amino]methyl]benzonitrile?
The InChIKey is IGWWWZVNHFKVOX-BZCIXLTASA-N. The full InChI is InChI=1S/C39H52N4O5/c1-47-21-8-9-22-48-39(31-13-6-3-7-14-31)32-15-10-20-43(27-32)36-35(37(45)38(36)46)42-33(23-28-11-4-2-5-12-28)34(44)26-41-25-30-18-16-29(24-40)17-19-30/h3,6-7,13-14,16-19,28,32-34,39,41-42,44H,2,4-5,8-12,15,20-23,25-27H2,1H3/t32-,33+,34-,39?/m1/s1.
What are the key properties of 4-[[[(2R,3S)-4-cyclohexyl-2-hydroxy-3-[[2-[(3R)-3-[4-methoxybutoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]butyl]amino]methyl]benzonitrile?
4-[[[(2R,3S)-4-cyclohexyl-2-hydroxy-3-[[2-[(3R)-3-[4-methoxybutoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]butyl]amino]methyl]benzonitrile has a molecular weight of 656.87 g/mol, XLogP of 5.46, 18 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[(2R,3S)-4-cyclohexyl-2-hydroxy-3-[[2-[(3R)-3-[4-methoxybutoxy(phenyl)methyl]piperidin-1-yl]-3,4-dioxocyclobuten-1-yl]amino]butyl]amino]methyl]benzonitrile is sourced from PubChem (CID 87182720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).