4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-3-methylbenzoic acid

C29H30Cl2N4O4 — CID 134528902

About 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-3-methylbenzoic acid

4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-3-methylbenzoic acid (PubChem CID 134528902) has the molecular formula C29H30Cl2N4O4 and a molecular weight of 569.49 g/mol. Its IUPAC name is 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-3-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-3-methylbenzoic acid
• PubChem CID: 134528902
• Molecular Formula: C29H30Cl2N4O4
• Molecular Weight: 569.49 g/mol
• Exact Mass: 568.16
• IUPAC Name: 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-3-methylbenzoic acid
• SMILES: Cc1cc(C(=O)O)ccc1NC(=O)N1C2CCC1CC(NCc1c(-c3c(Cl)cccc3Cl)noc1C1CC1)C2
• InChI: InChI=1S/C29H30Cl2N4O4/c1-15-11-17(28(36)37)7-10-24(15)33-29(38)35-19-8-9-20(35)13-18(12-19)32-14-21-26(34-39-27(21)16-5-6-16)25-22(30)3-2-4-23(25)31/h2-4,7,10-11,16,18-20,32H,5-6,8-9,12-14H2,1H3,(H,33,38)(H,36,37)
• InChIKey: IUFIOPYKUVVFPA-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 107.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.49
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-3-methylbenzoic acid?

The IUPAC name of 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-3-methylbenzoic acid (CID 134528902) is 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-3-methylbenzoic acid.

What is the SMILES notation for 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-3-methylbenzoic acid?

The canonical SMILES for 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-3-methylbenzoic acid is Cc1cc(C(=O)O)ccc1NC(=O)N1C2CCC1CC(NCc1c(-c3c(Cl)cccc3Cl)noc1C1CC1)C2.

What is the InChIKey of 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-3-methylbenzoic acid?

The InChIKey is IUFIOPYKUVVFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30Cl2N4O4/c1-15-11-17(28(36)37)7-10-24(15)33-29(38)35-19-8-9-20(35)13-18(12-19)32-14-21-26(34-39-27(21)16-5-6-16)25-22(30)3-2-4-23(25)31/h2-4,7,10-11,16,18-20,32H,5-6,8-9,12-14H2,1H3,(H,33,38)(H,36,37).

What are the key properties of 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-3-methylbenzoic acid?

4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-3-methylbenzoic acid has a molecular weight of 569.49 g/mol, XLogP of 6.85, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[3-[[5-cyclopropyl-3-(2,6-dichlorophenyl)-1,2-oxazol-4-yl]methylamino]-8-azabicyclo[3.2.1]octane-8-carbonyl]amino]-3-methylbenzoic acid is sourced from PubChem (CID 134528902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).