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

C34H45N3O7 — CID 11758393

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

4-[4-[[(3R)-1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methoxybenzoic acid (PubChem CID 11758393) has the molecular formula C34H45N3O7 and a molecular weight of 607.75 g/mol. Its IUPAC name is 4-[4-[[(3R)-1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[4-[[(3R)-1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methoxybenzoic acid
• PubChem CID: 11758393
• Molecular Formula: C34H45N3O7
• Molecular Weight: 607.75 g/mol
• Exact Mass: 607.33
• IUPAC Name: 4-[4-[[(3R)-1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methoxybenzoic acid
• SMILES: CCCCN1C(=O)[C@@H](C(O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3OC)cc1)CC2
• InChI: InChI=1S/C34H45N3O7/c1-3-4-18-37-31(39)29(30(38)24-8-6-5-7-9-24)35-33(42)34(37)16-19-36(20-17-34)22-23-10-13-26(14-11-23)44-27-15-12-25(32(40)41)21-28(27)43-2/h10-15,21,24,29-30,38H,3-9,16-20,22H2,1-2H3,(H,35,42)(H,40,41)/t29-,30?/m1/s1
• InChIKey: AEWJBALBUWBZOP-IDCGIGBZSA-N
• XLogP: 4.59
• TPSA: 128.64 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	607.75
LogP ≤ 5	4.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-[4-[[(3R)-1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methoxybenzoic acid (CID 11758393) is 4-[4-[[(3R)-1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methoxybenzoic acid.

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

The canonical SMILES for 4-[4-[[(3R)-1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methoxybenzoic acid is CCCCN1C(=O)[C@@H](C(O)C2CCCCC2)NC(=O)C12CCN(Cc1ccc(Oc3ccc(C(=O)O)cc3OC)cc1)CC2.

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

The InChIKey is AEWJBALBUWBZOP-IDCGIGBZSA-N. The full InChI is InChI=1S/C34H45N3O7/c1-3-4-18-37-31(39)29(30(38)24-8-6-5-7-9-24)35-33(42)34(37)16-19-36(20-17-34)22-23-10-13-26(14-11-23)44-27-15-12-25(32(40)41)21-28(27)43-2/h10-15,21,24,29-30,38H,3-9,16-20,22H2,1-2H3,(H,35,42)(H,40,41)/t29-,30?/m1/s1.

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

4-[4-[[(3R)-1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methoxybenzoic acid has a molecular weight of 607.75 g/mol, XLogP of 4.59, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[[(3R)-1-butyl-3-[cyclohexyl(hydroxy)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenoxy]-3-methoxybenzoic acid is sourced from PubChem (CID 11758393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).