[4-(hydroxymethyl)phenyl]methyl 4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]benzoate

C35H47N3O6 — CID 71164345

IUPAC[4-(hydroxymethyl)phenyl]methyl 4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]benzoate
SMILESCCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(C(=O)OCc3ccc(CO)cc3)cc1)CC2
InChIInChI=1S/C35H47N3O6/c1-2-3-19-38-32(41)30(31(40)28-7-5-4-6-8-28)36-34(43)35(38)17-20-37(21-18-35)22-25-13-15-29(16-14-25)33(42)44-24-27-11-9-26(23-39)10-12-27/h9-16,28,30-31,39-40H,2-8,17-24H2,1H3,(H,36,43)/t30-,31-/m1/s1
InChIKeyTUTIEMJOXOJOCT-FIRIVFDPSA-N
MW605.78 g/mol
LogP3.94
Rot. Bonds11

About [4-(hydroxymethyl)phenyl]methyl 4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]benzoate

[4-(hydroxymethyl)phenyl]methyl 4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]benzoate (PubChem CID 71164345) has the molecular formula C35H47N3O6 and a molecular weight of 605.78 g/mol. Its IUPAC name is [4-(hydroxymethyl)phenyl]methyl 4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]benzoate.

Molecular Properties

Compound Name[4-(hydroxymethyl)phenyl]methyl 4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]benzoate
PubChem CID71164345
Molecular FormulaC35H47N3O6
Molecular Weight605.78 g/mol
Exact Mass605.35
IUPAC Name[4-(hydroxymethyl)phenyl]methyl 4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]benzoate
SMILESCCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(C(=O)OCc3ccc(CO)cc3)cc1)CC2
InChIInChI=1S/C35H47N3O6/c1-2-3-19-38-32(41)30(31(40)28-7-5-4-6-8-28)36-34(43)35(38)17-20-37(21-18-35)22-25-13-15-29(16-14-25)33(42)44-24-27-11-9-26(23-39)10-12-27/h9-16,28,30-31,39-40H,2-8,17-24H2,1H3,(H,36,43)/t30-,31-/m1/s1
InChIKeyTUTIEMJOXOJOCT-FIRIVFDPSA-N
XLogP3.94
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.78
LogP ≤ 53.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze [4-(hydroxymethyl)phenyl]methyl 4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(hydroxymethyl)phenyl]methyl 4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]benzoate?
The IUPAC name of [4-(hydroxymethyl)phenyl]methyl 4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]benzoate (CID 71164345) is [4-(hydroxymethyl)phenyl]methyl 4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]benzoate.
What is the SMILES notation for [4-(hydroxymethyl)phenyl]methyl 4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]benzoate?
The canonical SMILES for [4-(hydroxymethyl)phenyl]methyl 4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]benzoate is CCCCN1C(=O)[C@@H]([C@H](O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(C(=O)OCc3ccc(CO)cc3)cc1)CC2.
What is the InChIKey of [4-(hydroxymethyl)phenyl]methyl 4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]benzoate?
The InChIKey is TUTIEMJOXOJOCT-FIRIVFDPSA-N. The full InChI is InChI=1S/C35H47N3O6/c1-2-3-19-38-32(41)30(31(40)28-7-5-4-6-8-28)36-34(43)35(38)17-20-37(21-18-35)22-25-13-15-29(16-14-25)33(42)44-24-27-11-9-26(23-39)10-12-27/h9-16,28,30-31,39-40H,2-8,17-24H2,1H3,(H,36,43)/t30-,31-/m1/s1.
What are the key properties of [4-(hydroxymethyl)phenyl]methyl 4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]benzoate?
[4-(hydroxymethyl)phenyl]methyl 4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]benzoate has a molecular weight of 605.78 g/mol, XLogP of 3.94, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(hydroxymethyl)phenyl]methyl 4-[[(3R)-1-butyl-3-[(R)-cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]benzoate is sourced from PubChem (CID 71164345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).