4-[[4-[[(3R)-1-butyl-3-[(R)-hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenyl]methyl]benzoic acid

C33H43N3O6 — CID 58980765

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

4-[[4-[[(3R)-1-butyl-3-[(R)-hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenyl]methyl]benzoic acid (PubChem CID 58980765) has the molecular formula C33H43N3O6 and a molecular weight of 577.72 g/mol. Its IUPAC name is 4-[[4-[[(3R)-1-butyl-3-[(R)-hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenyl]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[[(3R)-1-butyl-3-[(R)-hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenyl]methyl]benzoic acid
• PubChem CID: 58980765
• Molecular Formula: C33H43N3O6
• Molecular Weight: 577.72 g/mol
• Exact Mass: 577.32
• IUPAC Name: 4-[[4-[[(3R)-1-butyl-3-[(R)-hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenyl]methyl]benzoic acid
• SMILES: CCCCN1C(=O)[C@@H]([C@H](O)C2CCOCC2)NC(=O)C12CCN(Cc1ccc(Cc3ccc(C(=O)O)cc3)cc1)CC2
• InChI: InChI=1S/C33H43N3O6/c1-2-3-16-36-30(38)28(29(37)26-12-19-42-20-13-26)34-32(41)33(36)14-17-35(18-15-33)22-25-6-4-23(5-7-25)21-24-8-10-27(11-9-24)31(39)40/h4-11,26,28-29,37H,2-3,12-22H2,1H3,(H,34,41)(H,39,40)/t28-,29-/m1/s1
• InChIKey: XXINZKDCMHLUFQ-FQLXRVMXSA-N
• XLogP: 3.22
• TPSA: 119.41 Ų
• 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	577.72
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[[4-[[(3R)-1-butyl-3-[(R)-hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenyl]methyl]benzoic acid (CID 58980765) is 4-[[4-[[(3R)-1-butyl-3-[(R)-hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenyl]methyl]benzoic acid.

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

The canonical SMILES for 4-[[4-[[(3R)-1-butyl-3-[(R)-hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenyl]methyl]benzoic acid is CCCCN1C(=O)[C@@H]([C@H](O)C2CCOCC2)NC(=O)C12CCN(Cc1ccc(Cc3ccc(C(=O)O)cc3)cc1)CC2.

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

The InChIKey is XXINZKDCMHLUFQ-FQLXRVMXSA-N. The full InChI is InChI=1S/C33H43N3O6/c1-2-3-16-36-30(38)28(29(37)26-12-19-42-20-13-26)34-32(41)33(36)14-17-35(18-15-33)22-25-6-4-23(5-7-25)21-24-8-10-27(11-9-24)31(39)40/h4-11,26,28-29,37H,2-3,12-22H2,1H3,(H,34,41)(H,39,40)/t28-,29-/m1/s1.

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

4-[[4-[[(3R)-1-butyl-3-[(R)-hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenyl]methyl]benzoic acid has a molecular weight of 577.72 g/mol, XLogP of 3.22, 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-[(R)-hydroxy(oxan-4-yl)methyl]-2,5-dioxo-1,4,9-triazaspiro[5.5]undecan-9-yl]methyl]phenyl]methyl]benzoic acid is sourced from PubChem (CID 58980765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).