2-[2,6-dihydroxy-4-[[(3S,4S)-3-[(4-hydroxybenzoyl)amino]-1-azabicyclo[3.2.2]nonan-4-yl]oxycarbonyl]benzoyl]-3-hydroxybenzoic acid

C30H28N2O10 — CID 5327925

About 2-[2,6-dihydroxy-4-[[(3S,4S)-3-[(4-hydroxybenzoyl)amino]-1-azabicyclo[3.2.2]nonan-4-yl]oxycarbonyl]benzoyl]-3-hydroxybenzoic acid

2-[2,6-dihydroxy-4-[[(3S,4S)-3-[(4-hydroxybenzoyl)amino]-1-azabicyclo[3.2.2]nonan-4-yl]oxycarbonyl]benzoyl]-3-hydroxybenzoic acid (PubChem CID 5327925) has the molecular formula C30H28N2O10 and a molecular weight of 576.56 g/mol. Its IUPAC name is 2-[2,6-dihydroxy-4-[[(3S,4S)-3-[(4-hydroxybenzoyl)amino]-1-azabicyclo[3.2.2]nonan-4-yl]oxycarbonyl]benzoyl]-3-hydroxybenzoic acid.

Molecular Properties

• Compound Name: 2-[2,6-dihydroxy-4-[[(3S,4S)-3-[(4-hydroxybenzoyl)amino]-1-azabicyclo[3.2.2]nonan-4-yl]oxycarbonyl]benzoyl]-3-hydroxybenzoic acid
• PubChem CID: 5327925
• Molecular Formula: C30H28N2O10
• Molecular Weight: 576.56 g/mol
• Exact Mass: 576.17
• IUPAC Name: 2-[2,6-dihydroxy-4-[[(3S,4S)-3-[(4-hydroxybenzoyl)amino]-1-azabicyclo[3.2.2]nonan-4-yl]oxycarbonyl]benzoyl]-3-hydroxybenzoic acid
• SMILES: O=C(N[C@H]1CN2CCC(CC2)[C@@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1
• InChI: InChI=1S/C30H28N2O10/c33-18-6-4-16(5-7-18)28(38)31-20-14-32-10-8-15(9-11-32)27(20)42-30(41)17-12-22(35)25(23(36)13-17)26(37)24-19(29(39)40)2-1-3-21(24)34/h1-7,12-13,15,20,27,33-36H,8-11,14H2,(H,31,38)(H,39,40)/t20-,27-/m0/s1
• InChIKey: MGQDMSJZRRHMFT-DCFHFQCYSA-N
• XLogP: 2.49
• TPSA: 193.93 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.56
LogP ≤ 5	2.49
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[2,6-dihydroxy-4-[[(3S,4S)-3-[(4-hydroxybenzoyl)amino]-1-azabicyclo[3.2.2]nonan-4-yl]oxycarbonyl]benzoyl]-3-hydroxybenzoic acid?

The IUPAC name of 2-[2,6-dihydroxy-4-[[(3S,4S)-3-[(4-hydroxybenzoyl)amino]-1-azabicyclo[3.2.2]nonan-4-yl]oxycarbonyl]benzoyl]-3-hydroxybenzoic acid (CID 5327925) is 2-[2,6-dihydroxy-4-[[(3S,4S)-3-[(4-hydroxybenzoyl)amino]-1-azabicyclo[3.2.2]nonan-4-yl]oxycarbonyl]benzoyl]-3-hydroxybenzoic acid.

What is the SMILES notation for 2-[2,6-dihydroxy-4-[[(3S,4S)-3-[(4-hydroxybenzoyl)amino]-1-azabicyclo[3.2.2]nonan-4-yl]oxycarbonyl]benzoyl]-3-hydroxybenzoic acid?

The canonical SMILES for 2-[2,6-dihydroxy-4-[[(3S,4S)-3-[(4-hydroxybenzoyl)amino]-1-azabicyclo[3.2.2]nonan-4-yl]oxycarbonyl]benzoyl]-3-hydroxybenzoic acid is O=C(N[C@H]1CN2CCC(CC2)[C@@H]1OC(=O)c1cc(O)c(C(=O)c2c(O)cccc2C(=O)O)c(O)c1)c1ccc(O)cc1.

What is the InChIKey of 2-[2,6-dihydroxy-4-[[(3S,4S)-3-[(4-hydroxybenzoyl)amino]-1-azabicyclo[3.2.2]nonan-4-yl]oxycarbonyl]benzoyl]-3-hydroxybenzoic acid?

The InChIKey is MGQDMSJZRRHMFT-DCFHFQCYSA-N. The full InChI is InChI=1S/C30H28N2O10/c33-18-6-4-16(5-7-18)28(38)31-20-14-32-10-8-15(9-11-32)27(20)42-30(41)17-12-22(35)25(23(36)13-17)26(37)24-19(29(39)40)2-1-3-21(24)34/h1-7,12-13,15,20,27,33-36H,8-11,14H2,(H,31,38)(H,39,40)/t20-,27-/m0/s1.

What are the key properties of 2-[2,6-dihydroxy-4-[[(3S,4S)-3-[(4-hydroxybenzoyl)amino]-1-azabicyclo[3.2.2]nonan-4-yl]oxycarbonyl]benzoyl]-3-hydroxybenzoic acid?

2-[2,6-dihydroxy-4-[[(3S,4S)-3-[(4-hydroxybenzoyl)amino]-1-azabicyclo[3.2.2]nonan-4-yl]oxycarbonyl]benzoyl]-3-hydroxybenzoic acid has a molecular weight of 576.56 g/mol, XLogP of 2.49, 7 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,6-dihydroxy-4-[[(3S,4S)-3-[(4-hydroxybenzoyl)amino]-1-azabicyclo[3.2.2]nonan-4-yl]oxycarbonyl]benzoyl]-3-hydroxybenzoic acid is sourced from PubChem (CID 5327925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).