4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-[[4-(hydroxymethyl)phenyl]methyl]benzamide

C35H48N4O4 — CID 71164439

IUPAC4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-[[4-(hydroxymethyl)phenyl]methyl]benzamide
SMILESCCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(C(=O)NCc3ccc(CO)cc3)cc1)CC2
InChIInChI=1S/C35H48N4O4/c1-2-3-19-39-33(42)31(22-26-7-5-4-6-8-26)37-34(43)35(39)17-20-38(21-18-35)24-28-13-15-30(16-14-28)32(41)36-23-27-9-11-29(25-40)12-10-27/h9-16,26,31,40H,2-8,17-25H2,1H3,(H,36,41)(H,37,43)/t31-/m0/s1
InChIKeyDDMFMTPSSDFVNZ-HKBQPEDESA-N
MW588.79 g/mol
LogP4.54
Rot. Bonds11

About 4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-[[4-(hydroxymethyl)phenyl]methyl]benzamide

4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-[[4-(hydroxymethyl)phenyl]methyl]benzamide (PubChem CID 71164439) has the molecular formula C35H48N4O4 and a molecular weight of 588.79 g/mol. Its IUPAC name is 4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-[[4-(hydroxymethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-[[4-(hydroxymethyl)phenyl]methyl]benzamide
PubChem CID71164439
Molecular FormulaC35H48N4O4
Molecular Weight588.79 g/mol
Exact Mass588.37
IUPAC Name4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-[[4-(hydroxymethyl)phenyl]methyl]benzamide
SMILESCCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(C(=O)NCc3ccc(CO)cc3)cc1)CC2
InChIInChI=1S/C35H48N4O4/c1-2-3-19-39-33(42)31(22-26-7-5-4-6-8-26)37-34(43)35(39)17-20-38(21-18-35)24-28-13-15-30(16-14-28)32(41)36-23-27-9-11-29(25-40)12-10-27/h9-16,26,31,40H,2-8,17-25H2,1H3,(H,36,41)(H,37,43)/t31-/m0/s1
InChIKeyDDMFMTPSSDFVNZ-HKBQPEDESA-N
XLogP4.54
TPSA101.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.79
LogP ≤ 54.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-[[4-(hydroxymethyl)phenyl]methyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-[[4-(hydroxymethyl)phenyl]methyl]benzamide?
The IUPAC name of 4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-[[4-(hydroxymethyl)phenyl]methyl]benzamide (CID 71164439) is 4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-[[4-(hydroxymethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-[[4-(hydroxymethyl)phenyl]methyl]benzamide?
The canonical SMILES for 4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-[[4-(hydroxymethyl)phenyl]methyl]benzamide is CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(C(=O)NCc3ccc(CO)cc3)cc1)CC2.
What is the InChIKey of 4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-[[4-(hydroxymethyl)phenyl]methyl]benzamide?
The InChIKey is DDMFMTPSSDFVNZ-HKBQPEDESA-N. The full InChI is InChI=1S/C35H48N4O4/c1-2-3-19-39-33(42)31(22-26-7-5-4-6-8-26)37-34(43)35(39)17-20-38(21-18-35)24-28-13-15-30(16-14-28)32(41)36-23-27-9-11-29(25-40)12-10-27/h9-16,26,31,40H,2-8,17-25H2,1H3,(H,36,41)(H,37,43)/t31-/m0/s1.
What are the key properties of 4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-[[4-(hydroxymethyl)phenyl]methyl]benzamide?
4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-[[4-(hydroxymethyl)phenyl]methyl]benzamide has a molecular weight of 588.79 g/mol, XLogP of 4.54, 11 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]-N-[[4-(hydroxymethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 71164439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).