(1S)-1-[(1S)-5-[2-amino-3-[(5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,3-dihydro-1H-indene-5-carboxylic acid

C24H27N5O4 — CID 143319665

About (1S)-1-[(1S)-5-[2-amino-3-[(5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,3-dihydro-1H-indene-5-carboxylic acid

(1S)-1-[(1S)-5-[2-amino-3-[(5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 143319665) has the molecular formula C24H27N5O4 and a molecular weight of 449.51 g/mol. Its IUPAC name is (1S)-1-[(1S)-5-[2-amino-3-[(5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

• Compound Name: (1S)-1-[(1S)-5-[2-amino-3-[(5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,3-dihydro-1H-indene-5-carboxylic acid
• PubChem CID: 143319665
• Molecular Formula: C24H27N5O4
• Molecular Weight: 449.51 g/mol
• Exact Mass: 449.21
• IUPAC Name: (1S)-1-[(1S)-5-[2-amino-3-[(5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,3-dihydro-1H-indene-5-carboxylic acid
• SMILES: N#CC1C[C@@H]2CC2N1C(=O)C(N)CN1C[C@@H]2CC1C(=O)N2[C@H]1CCc2cc(C(=O)O)ccc21
• InChI: InChI=1S/C24H27N5O4/c25-9-15-6-14-7-20(14)28(15)22(30)18(26)11-27-10-16-8-21(27)23(31)29(16)19-4-2-12-5-13(24(32)33)1-3-17(12)19/h1,3,5,14-16,18-21H,2,4,6-8,10-11,26H2,(H,32,33)/t14-,15?,16+,18?,19+,20?,21?/m1/s1
• InChIKey: YEPWGEFXXBOUQW-MSUSAFNPSA-N
• XLogP: 0.50
• TPSA: 130.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	449.51
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[(1S)-5-[2-amino-3-[(5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,3-dihydro-1H-indene-5-carboxylic acid?

The IUPAC name of (1S)-1-[(1S)-5-[2-amino-3-[(5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 143319665) is (1S)-1-[(1S)-5-[2-amino-3-[(5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,3-dihydro-1H-indene-5-carboxylic acid.

What is the SMILES notation for (1S)-1-[(1S)-5-[2-amino-3-[(5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,3-dihydro-1H-indene-5-carboxylic acid?

The canonical SMILES for (1S)-1-[(1S)-5-[2-amino-3-[(5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,3-dihydro-1H-indene-5-carboxylic acid is N#CC1C[C@@H]2CC2N1C(=O)C(N)CN1C[C@@H]2CC1C(=O)N2[C@H]1CCc2cc(C(=O)O)ccc21.

What is the InChIKey of (1S)-1-[(1S)-5-[2-amino-3-[(5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,3-dihydro-1H-indene-5-carboxylic acid?

The InChIKey is YEPWGEFXXBOUQW-MSUSAFNPSA-N. The full InChI is InChI=1S/C24H27N5O4/c25-9-15-6-14-7-20(14)28(15)22(30)18(26)11-27-10-16-8-21(27)23(31)29(16)19-4-2-12-5-13(24(32)33)1-3-17(12)19/h1,3,5,14-16,18-21H,2,4,6-8,10-11,26H2,(H,32,33)/t14-,15?,16+,18?,19+,20?,21?/m1/s1.

What are the key properties of (1S)-1-[(1S)-5-[2-amino-3-[(5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,3-dihydro-1H-indene-5-carboxylic acid?

(1S)-1-[(1S)-5-[2-amino-3-[(5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 449.51 g/mol, XLogP of 0.50, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (1S)-1-[(1S)-5-[2-amino-3-[(5S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-3-oxopropyl]-3-oxo-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 143319665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).