4-[4-[[(3R)-1-butyl-3-[cyclopent-3-en-1-yl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methylbenzoic acid

About 4-[4-[[(3R)-1-butyl-3-[cyclopent-3-en-1-yl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methylbenzoic acid

4-[4-[[(3R)-1-butyl-3-[cyclopent-3-en-1-yl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methylbenzoic acid (PubChem CID 69495136) has the molecular formula C33H41N3O6 and a molecular weight of 575.71 g/mol. Its IUPAC name is 4-[4-[[(3R)-1-butyl-3-[cyclopent-3-en-1-yl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methylbenzoic acid.

Molecular Properties

Compound Name	4-[4-[[(3R)-1-butyl-3-[cyclopent-3-en-1-yl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methylbenzoic acid
PubChem CID	69495136
Molecular Formula	C33H41N3O6
Molecular Weight	575.71 g/mol
Exact Mass	575.30
IUPAC Name	4-[4-[[(3R)-1-butyl-3-[cyclopent-3-en-1-yl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methylbenzoic acid
SMILES	CCCCN1C(=O)[C@@H](C(O)C2CC=CC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3C)cc1)CC2
InChI	InChI=1S/C33H41N3O6/c1-3-4-17-36-30(38)28(29(37)24-7-5-6-8-24)34-32(41)33(36)15-18-35(19-16-33)21-23-9-12-26(13-10-23)42-27-14-11-25(31(39)40)20-22(27)2/h5-6,9-14,20,24,28-29,37H,3-4,7-8,15-19,21H2,1-2H3,(H,34,41)(H,39,40)/t28-,29?/m1/s1
InChIKey	FXXGAKSPPYYLDT-FICMROCWSA-N
XLogP	4.27
TPSA	119.41 Å²
H-Bond Donors	3
H-Bond Acceptors	6
Rotatable Bonds	10
Heavy Atoms	42
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	575.71
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(3R)-1-butyl-3-[cyclopent-3-en-1-yl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methylbenzoic acid?

The IUPAC name of 4-[4-[[(3R)-1-butyl-3-[cyclopent-3-en-1-yl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methylbenzoic acid (CID 69495136) is 4-[4-[[(3R)-1-butyl-3-[cyclopent-3-en-1-yl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methylbenzoic acid.

What is the SMILES notation for 4-[4-[[(3R)-1-butyl-3-[cyclopent-3-en-1-yl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methylbenzoic acid?

The canonical SMILES for 4-[4-[[(3R)-1-butyl-3-[cyclopent-3-en-1-yl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methylbenzoic acid is CCCCN1C(=O)[C@@H](C(O)C2CC=CC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3C)cc1)CC2.

What is the InChIKey of 4-[4-[[(3R)-1-butyl-3-[cyclopent-3-en-1-yl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methylbenzoic acid?

The InChIKey is FXXGAKSPPYYLDT-FICMROCWSA-N. The full InChI is InChI=1S/C33H41N3O6/c1-3-4-17-36-30(38)28(29(37)24-7-5-6-8-24)34-32(41)33(36)15-18-35(19-16-33)21-23-9-12-26(13-10-23)42-27-14-11-25(31(39)40)20-22(27)2/h5-6,9-14,20,24,28-29,37H,3-4,7-8,15-19,21H2,1-2H3,(H,34,41)(H,39,40)/t28-,29?/m1/s1.

What are the key properties of 4-[4-[[(3R)-1-butyl-3-[cyclopent-3-en-1-yl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methylbenzoic acid?

4-[4-[[(3R)-1-butyl-3-[cyclopent-3-en-1-yl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methylbenzoic acid has a molecular weight of 575.71 g/mol, XLogP of 4.27, 10 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-[cyclopent-3-en-1-yl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methylbenzoic acid is sourced from PubChem (CID 69495136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).