1-[(1S)-5-[(2S)-2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-3-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,3-dihydro-1H-indene-5-carboxylic acid

C23H29N5O4 — CID 143415990

About 1-[(1S)-5-[(2S)-2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-3-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,3-dihydro-1H-indene-5-carboxylic acid

1-[(1S)-5-[(2S)-2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-3-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,3-dihydro-1H-indene-5-carboxylic acid (PubChem CID 143415990) has the molecular formula C23H29N5O4 and a molecular weight of 439.52 g/mol. Its IUPAC name is 1-[(1S)-5-[(2S)-2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-3-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,3-dihydro-1H-indene-5-carboxylic acid.

Molecular Properties

• Compound Name: 1-[(1S)-5-[(2S)-2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-3-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,3-dihydro-1H-indene-5-carboxylic acid
• PubChem CID: 143415990
• Molecular Formula: C23H29N5O4
• Molecular Weight: 439.52 g/mol
• Exact Mass: 439.22
• IUPAC Name: 1-[(1S)-5-[(2S)-2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-3-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,3-dihydro-1H-indene-5-carboxylic acid
• SMILES: N#CC1CCCN1C(=O)[C@@H](N)CN1C[C@@H]2CC1C(O)N2C1CCc2cc(C(=O)O)ccc21
• InChI: InChI=1S/C23H29N5O4/c24-10-15-2-1-7-27(15)21(29)18(25)12-26-11-16-9-20(26)22(30)28(16)19-6-4-13-8-14(23(31)32)3-5-17(13)19/h3,5,8,15-16,18-20,22,30H,1-2,4,6-7,9,11-12,25H2,(H,31,32)/t15?,16-,18-,19?,20?,22?/m0/s1
• InChIKey: SNLNORFBNSVMDZ-YVKNLODJSA-N
• XLogP: 0.29
• TPSA: 134.13 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.52
LogP ≤ 5	0.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-[(1S)-5-[(2S)-2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-3-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,3-dihydro-1H-indene-5-carboxylic acid (CID 143415990) is 1-[(1S)-5-[(2S)-2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-3-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,3-dihydro-1H-indene-5-carboxylic acid.

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

The canonical SMILES for 1-[(1S)-5-[(2S)-2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-3-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,3-dihydro-1H-indene-5-carboxylic acid is N#CC1CCCN1C(=O)[C@@H](N)CN1C[C@@H]2CC1C(O)N2C1CCc2cc(C(=O)O)ccc21.

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

The InChIKey is SNLNORFBNSVMDZ-YVKNLODJSA-N. The full InChI is InChI=1S/C23H29N5O4/c24-10-15-2-1-7-27(15)21(29)18(25)12-26-11-16-9-20(26)22(30)28(16)19-6-4-13-8-14(23(31)32)3-5-17(13)19/h3,5,8,15-16,18-20,22,30H,1-2,4,6-7,9,11-12,25H2,(H,31,32)/t15?,16-,18-,19?,20?,22?/m0/s1.

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

1-[(1S)-5-[(2S)-2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-3-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,3-dihydro-1H-indene-5-carboxylic acid has a molecular weight of 439.52 g/mol, XLogP of 0.29, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S)-5-[(2S)-2-amino-3-(2-cyanopyrrolidin-1-yl)-3-oxopropyl]-3-hydroxy-2,5-diazabicyclo[2.2.1]heptan-2-yl]-2,3-dihydro-1H-indene-5-carboxylic acid is sourced from PubChem (CID 143415990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).