3-[1-[(1S,4S)-5-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid

C22H27N5O4 — CID 71000366

About 3-[1-[(1S,4S)-5-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid

3-[1-[(1S,4S)-5-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid (PubChem CID 71000366) has the molecular formula C22H27N5O4 and a molecular weight of 425.49 g/mol. Its IUPAC name is 3-[1-[(1S,4S)-5-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid.

Molecular Properties

• Compound Name: 3-[1-[(1S,4S)-5-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
• PubChem CID: 71000366
• Molecular Formula: C22H27N5O4
• Molecular Weight: 425.49 g/mol
• Exact Mass: 425.21
• IUPAC Name: 3-[1-[(1S,4S)-5-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid
• SMILES: CC(c1cccc(C(=O)O)c1)N1C(=O)[C@@H]2C[C@H]1CN2CC(N)C(=O)N1CCCC1C#N
• InChI: InChI=1S/C22H27N5O4/c1-13(14-4-2-5-15(8-14)22(30)31)27-17-9-19(21(27)29)25(11-17)12-18(24)20(28)26-7-3-6-16(26)10-23/h2,4-5,8,13,16-19H,3,6-7,9,11-12,24H2,1H3,(H,30,31)/t13?,16?,17-,18?,19-/m0/s1
• InChIKey: BTOHCUVCSPXOME-KGWQZNJPSA-N
• XLogP: 0.57
• TPSA: 130.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	425.49
LogP ≤ 5	0.57
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[1-[(1S,4S)-5-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid?

The IUPAC name of 3-[1-[(1S,4S)-5-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid (CID 71000366) is 3-[1-[(1S,4S)-5-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid.

What is the SMILES notation for 3-[1-[(1S,4S)-5-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid?

The canonical SMILES for 3-[1-[(1S,4S)-5-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid is CC(c1cccc(C(=O)O)c1)N1C(=O)[C@@H]2C[C@H]1CN2CC(N)C(=O)N1CCCC1C#N.

What is the InChIKey of 3-[1-[(1S,4S)-5-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid?

The InChIKey is BTOHCUVCSPXOME-KGWQZNJPSA-N. The full InChI is InChI=1S/C22H27N5O4/c1-13(14-4-2-5-15(8-14)22(30)31)27-17-9-19(21(27)29)25(11-17)12-18(24)20(28)26-7-3-6-16(26)10-23/h2,4-5,8,13,16-19H,3,6-7,9,11-12,24H2,1H3,(H,30,31)/t13?,16?,17-,18?,19-/m0/s1.

What are the key properties of 3-[1-[(1S,4S)-5-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid?

3-[1-[(1S,4S)-5-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid has a molecular weight of 425.49 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-[(1S,4S)-5-[2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]ethyl]benzoic acid is sourced from PubChem (CID 71000366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).