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

C30H39N3O5 — CID 21064172

IUPAC3-[4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid
SMILESCCCCN1C(=O)[C@H](CC(C)C)NC(=O)C12CCN(Cc1ccc(Oc3cccc(C(=O)O)c3)cc1)CC2
InChIInChI=1S/C30H39N3O5/c1-4-5-15-33-27(34)26(18-21(2)3)31-29(37)30(33)13-16-32(17-14-30)20-22-9-11-24(12-10-22)38-25-8-6-7-23(19-25)28(35)36/h6-12,19,21,26H,4-5,13-18,20H2,1-3H3,(H,31,37)(H,35,36)/t26-/m0/s1
InChIKeyRYKZAHFJFJKWRM-SANMLTNESA-N
MW521.66 g/mol
LogP4.68
Rot. Bonds10

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

3-[4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid (PubChem CID 21064172) has the molecular formula C30H39N3O5 and a molecular weight of 521.66 g/mol. Its IUPAC name is 3-[4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid.

Molecular Properties

Compound Name3-[4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid
PubChem CID21064172
Molecular FormulaC30H39N3O5
Molecular Weight521.66 g/mol
Exact Mass521.29
IUPAC Name3-[4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid
SMILESCCCCN1C(=O)[C@H](CC(C)C)NC(=O)C12CCN(Cc1ccc(Oc3cccc(C(=O)O)c3)cc1)CC2
InChIInChI=1S/C30H39N3O5/c1-4-5-15-33-27(34)26(18-21(2)3)31-29(37)30(33)13-16-32(17-14-30)20-22-9-11-24(12-10-22)38-25-8-6-7-23(19-25)28(35)36/h6-12,19,21,26H,4-5,13-18,20H2,1-3H3,(H,31,37)(H,35,36)/t26-/m0/s1
InChIKeyRYKZAHFJFJKWRM-SANMLTNESA-N
XLogP4.68
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.66
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid?
The IUPAC name of 3-[4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid (CID 21064172) is 3-[4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid.
What is the SMILES notation for 3-[4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid?
The canonical SMILES for 3-[4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid is CCCCN1C(=O)[C@H](CC(C)C)NC(=O)C12CCN(Cc1ccc(Oc3cccc(C(=O)O)c3)cc1)CC2.
What is the InChIKey of 3-[4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid?
The InChIKey is RYKZAHFJFJKWRM-SANMLTNESA-N. The full InChI is InChI=1S/C30H39N3O5/c1-4-5-15-33-27(34)26(18-21(2)3)31-29(37)30(33)13-16-32(17-14-30)20-22-9-11-24(12-10-22)38-25-8-6-7-23(19-25)28(35)36/h6-12,19,21,26H,4-5,13-18,20H2,1-3H3,(H,31,37)(H,35,36)/t26-/m0/s1.
What are the key properties of 3-[4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid?
3-[4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid has a molecular weight of 521.66 g/mol, XLogP of 4.68, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[(3S)-1-butyl-3-(2-methylpropyl)-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]benzoic acid is sourced from PubChem (CID 21064172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).