4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid;hydrochloride

C33H44ClN3O5 — CID 21064282

IUPAC4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid;hydrochloride
SMILESCCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
InChIInChI=1S/C33H43N3O5.ClH/c1-2-3-19-36-30(37)29(22-24-7-5-4-6-8-24)34-32(40)33(36)17-20-35(21-18-33)23-25-9-13-27(14-10-25)41-28-15-11-26(12-16-28)31(38)39;/h9-16,24,29H,2-8,17-23H2,1H3,(H,34,40)(H,38,39);1H/t29-;/m0./s1
InChIKeyYOZKWQSSNGTVAW-JMAPEOGHSA-N
MW598.18 g/mol
LogP6.03
Rot. Bonds10

About 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid;hydrochloride

4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid;hydrochloride (PubChem CID 21064282) has the molecular formula C33H44ClN3O5 and a molecular weight of 598.18 g/mol. Its IUPAC name is 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid;hydrochloride
PubChem CID21064282
Molecular FormulaC33H44ClN3O5
Molecular Weight598.18 g/mol
Exact Mass597.30
IUPAC Name4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid;hydrochloride
SMILESCCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
InChIInChI=1S/C33H43N3O5.ClH/c1-2-3-19-36-30(37)29(22-24-7-5-4-6-8-24)34-32(40)33(36)17-20-35(21-18-33)23-25-9-13-27(14-10-25)41-28-15-11-26(12-16-28)31(38)39;/h9-16,24,29H,2-8,17-23H2,1H3,(H,34,40)(H,38,39);1H/t29-;/m0./s1
InChIKeyYOZKWQSSNGTVAW-JMAPEOGHSA-N
XLogP6.03
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.18
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid;hydrochloride?
The IUPAC name of 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid;hydrochloride (CID 21064282) is 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid;hydrochloride.
What is the SMILES notation for 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid;hydrochloride?
The canonical SMILES for 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid;hydrochloride is CCCCN1C(=O)[C@H](CC2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl.
What is the InChIKey of 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid;hydrochloride?
The InChIKey is YOZKWQSSNGTVAW-JMAPEOGHSA-N. The full InChI is InChI=1S/C33H43N3O5.ClH/c1-2-3-19-36-30(37)29(22-24-7-5-4-6-8-24)34-32(40)33(36)17-20-35(21-18-33)23-25-9-13-27(14-10-25)41-28-15-11-26(12-16-28)31(38)39;/h9-16,24,29H,2-8,17-23H2,1H3,(H,34,40)(H,38,39);1H/t29-;/m0./s1.
What are the key properties of 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid;hydrochloride?
4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid;hydrochloride has a molecular weight of 598.18 g/mol, XLogP of 6.03, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(3S)-1-butyl-3-(cyclohexylmethyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid;hydrochloride is sourced from PubChem (CID 21064282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).