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

C30H40ClN3O6 — CID 69495271

IUPAC4-[4-[[(3R)-1-butyl-3-(3-hydroxy-2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid;hydrochloride
SMILESCCCCN1C(=O)[C@@H](CC(C)CO)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
InChIInChI=1S/C30H39N3O6.ClH/c1-3-4-15-33-27(35)26(18-21(2)20-34)31-29(38)30(33)13-16-32(17-14-30)19-22-5-9-24(10-6-22)39-25-11-7-23(8-12-25)28(36)37;/h5-12,21,26,34H,3-4,13-20H2,1-2H3,(H,31,38)(H,36,37);1H/t21?,26-;/m1./s1
InChIKeySNVVLMLZNFHTQE-IZXOHAHPSA-N
MW574.12 g/mol
LogP4.08
Rot. Bonds11

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

4-[4-[[(3R)-1-butyl-3-(3-hydroxy-2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid;hydrochloride (PubChem CID 69495271) has the molecular formula C30H40ClN3O6 and a molecular weight of 574.12 g/mol. Its IUPAC name is 4-[4-[[(3R)-1-butyl-3-(3-hydroxy-2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid;hydrochloride.

Molecular Properties

Compound Name4-[4-[[(3R)-1-butyl-3-(3-hydroxy-2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid;hydrochloride
PubChem CID69495271
Molecular FormulaC30H40ClN3O6
Molecular Weight574.12 g/mol
Exact Mass573.26
IUPAC Name4-[4-[[(3R)-1-butyl-3-(3-hydroxy-2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid;hydrochloride
SMILESCCCCN1C(=O)[C@@H](CC(C)CO)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl
InChIInChI=1S/C30H39N3O6.ClH/c1-3-4-15-33-27(35)26(18-21(2)20-34)31-29(38)30(33)13-16-32(17-14-30)19-22-5-9-24(10-6-22)39-25-11-7-23(8-12-25)28(36)37;/h5-12,21,26,34H,3-4,13-20H2,1-2H3,(H,31,38)(H,36,37);1H/t21?,26-;/m1./s1
InChIKeySNVVLMLZNFHTQE-IZXOHAHPSA-N
XLogP4.08
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.12
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[4-[[(3R)-1-butyl-3-(3-hydroxy-2-methylpropyl)-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-[[(3R)-1-butyl-3-(3-hydroxy-2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid;hydrochloride?
The IUPAC name of 4-[4-[[(3R)-1-butyl-3-(3-hydroxy-2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid;hydrochloride (CID 69495271) is 4-[4-[[(3R)-1-butyl-3-(3-hydroxy-2-methylpropyl)-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-[[(3R)-1-butyl-3-(3-hydroxy-2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid;hydrochloride?
The canonical SMILES for 4-[4-[[(3R)-1-butyl-3-(3-hydroxy-2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid;hydrochloride is CCCCN1C(=O)[C@@H](CC(C)CO)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3)cc1)CC2.Cl.
What is the InChIKey of 4-[4-[[(3R)-1-butyl-3-(3-hydroxy-2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid;hydrochloride?
The InChIKey is SNVVLMLZNFHTQE-IZXOHAHPSA-N. The full InChI is InChI=1S/C30H39N3O6.ClH/c1-3-4-15-33-27(35)26(18-21(2)20-34)31-29(38)30(33)13-16-32(17-14-30)19-22-5-9-24(10-6-22)39-25-11-7-23(8-12-25)28(36)37;/h5-12,21,26,34H,3-4,13-20H2,1-2H3,(H,31,38)(H,36,37);1H/t21?,26-;/m1./s1.
What are the key properties of 4-[4-[[(3R)-1-butyl-3-(3-hydroxy-2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid;hydrochloride?
4-[4-[[(3R)-1-butyl-3-(3-hydroxy-2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid;hydrochloride has a molecular weight of 574.12 g/mol, XLogP of 4.08, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(3R)-1-butyl-3-(3-hydroxy-2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid;hydrochloride is sourced from PubChem (CID 69495271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).