(5R)-1'-benzyl-6-[(2,6-dimethoxybenzoyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-piperidine]-2-carboxylic acid

C26H29N3O6S — CID 70575787

About (5R)-1'-benzyl-6-[(2,6-dimethoxybenzoyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-piperidine]-2-carboxylic acid

(5R)-1'-benzyl-6-[(2,6-dimethoxybenzoyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-piperidine]-2-carboxylic acid (PubChem CID 70575787) has the molecular formula C26H29N3O6S and a molecular weight of 511.60 g/mol. Its IUPAC name is (5R)-1'-benzyl-6-[(2,6-dimethoxybenzoyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-piperidine]-2-carboxylic acid.

Molecular Properties

• Compound Name: (5R)-1'-benzyl-6-[(2,6-dimethoxybenzoyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-piperidine]-2-carboxylic acid
• PubChem CID: 70575787
• Molecular Formula: C26H29N3O6S
• Molecular Weight: 511.60 g/mol
• Exact Mass: 511.18
• IUPAC Name: (5R)-1'-benzyl-6-[(2,6-dimethoxybenzoyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-piperidine]-2-carboxylic acid
• SMILES: COc1cccc(OC)c1C(=O)NC1C(=O)N2C(C(=O)O)C3(CCN(Cc4ccccc4)CC3)S[C@H]12
• InChI: InChI=1S/C26H29N3O6S/c1-34-17-9-6-10-18(35-2)19(17)22(30)27-20-23(31)29-21(25(32)33)26(36-24(20)29)11-13-28(14-12-26)15-16-7-4-3-5-8-16/h3-10,20-21,24H,11-15H2,1-2H3,(H,27,30)(H,32,33)/t20?,21?,24-/m1/s1
• InChIKey: QZNBCOGIBLLHDF-SLXFGWRHSA-N
• XLogP: 2.21
• TPSA: 108.41 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.60
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (5R)-1'-benzyl-6-[(2,6-dimethoxybenzoyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-piperidine]-2-carboxylic acid?

The IUPAC name of (5R)-1'-benzyl-6-[(2,6-dimethoxybenzoyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-piperidine]-2-carboxylic acid (CID 70575787) is (5R)-1'-benzyl-6-[(2,6-dimethoxybenzoyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-piperidine]-2-carboxylic acid.

What is the SMILES notation for (5R)-1'-benzyl-6-[(2,6-dimethoxybenzoyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-piperidine]-2-carboxylic acid?

The canonical SMILES for (5R)-1'-benzyl-6-[(2,6-dimethoxybenzoyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-piperidine]-2-carboxylic acid is COc1cccc(OC)c1C(=O)NC1C(=O)N2C(C(=O)O)C3(CCN(Cc4ccccc4)CC3)S[C@H]12.

What is the InChIKey of (5R)-1'-benzyl-6-[(2,6-dimethoxybenzoyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-piperidine]-2-carboxylic acid?

The InChIKey is QZNBCOGIBLLHDF-SLXFGWRHSA-N. The full InChI is InChI=1S/C26H29N3O6S/c1-34-17-9-6-10-18(35-2)19(17)22(30)27-20-23(31)29-21(25(32)33)26(36-24(20)29)11-13-28(14-12-26)15-16-7-4-3-5-8-16/h3-10,20-21,24H,11-15H2,1-2H3,(H,27,30)(H,32,33)/t20?,21?,24-/m1/s1.

What are the key properties of (5R)-1'-benzyl-6-[(2,6-dimethoxybenzoyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-piperidine]-2-carboxylic acid?

(5R)-1'-benzyl-6-[(2,6-dimethoxybenzoyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-piperidine]-2-carboxylic acid has a molecular weight of 511.60 g/mol, XLogP of 2.21, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5R)-1'-benzyl-6-[(2,6-dimethoxybenzoyl)amino]-7-oxospiro[4-thia-1-azabicyclo[3.2.0]heptane-3,4'-piperidine]-2-carboxylic acid is sourced from PubChem (CID 70575787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).