(3S)-3-(3-cyanophenyl)-3-[[(1S,5R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]propanoic acid

C26H31N5O2 — CID 163414640

About (3S)-3-(3-cyanophenyl)-3-[[(1S,5R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]propanoic acid

(3S)-3-(3-cyanophenyl)-3-[[(1S,5R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]propanoic acid (PubChem CID 163414640) has the molecular formula C26H31N5O2 and a molecular weight of 445.57 g/mol. Its IUPAC name is (3S)-3-(3-cyanophenyl)-3-[[(1S,5R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]propanoic acid.

Molecular Properties

• Compound Name: (3S)-3-(3-cyanophenyl)-3-[[(1S,5R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]propanoic acid
• PubChem CID: 163414640
• Molecular Formula: C26H31N5O2
• Molecular Weight: 445.57 g/mol
• Exact Mass: 445.25
• IUPAC Name: (3S)-3-(3-cyanophenyl)-3-[[(1S,5R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]propanoic acid
• SMILES: N#Cc1cccc([C@H](CC(=O)O)NC2[C@H]3CN(CCCc4ccc5c(n4)NCCC5)C[C@@H]23)c1
• InChI: InChI=1S/C26H31N5O2/c27-14-17-4-1-5-19(12-17)23(13-24(32)33)30-25-21-15-31(16-22(21)25)11-3-7-20-9-8-18-6-2-10-28-26(18)29-20/h1,4-5,8-9,12,21-23,25,30H,2-3,6-7,10-11,13,15-16H2,(H,28,29)(H,32,33)/t21-,22+,23-,25?/m0/s1
• InChIKey: ADITVBYHOXKVHA-PFXKXOGNSA-N
• XLogP: 2.98
• TPSA: 101.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	445.57
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(3-cyanophenyl)-3-[[(1S,5R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]propanoic acid?

The IUPAC name of (3S)-3-(3-cyanophenyl)-3-[[(1S,5R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]propanoic acid (CID 163414640) is (3S)-3-(3-cyanophenyl)-3-[[(1S,5R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]propanoic acid.

What is the SMILES notation for (3S)-3-(3-cyanophenyl)-3-[[(1S,5R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]propanoic acid?

The canonical SMILES for (3S)-3-(3-cyanophenyl)-3-[[(1S,5R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]propanoic acid is N#Cc1cccc([C@H](CC(=O)O)NC2[C@H]3CN(CCCc4ccc5c(n4)NCCC5)C[C@@H]23)c1.

What is the InChIKey of (3S)-3-(3-cyanophenyl)-3-[[(1S,5R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]propanoic acid?

The InChIKey is ADITVBYHOXKVHA-PFXKXOGNSA-N. The full InChI is InChI=1S/C26H31N5O2/c27-14-17-4-1-5-19(12-17)23(13-24(32)33)30-25-21-15-31(16-22(21)25)11-3-7-20-9-8-18-6-2-10-28-26(18)29-20/h1,4-5,8-9,12,21-23,25,30H,2-3,6-7,10-11,13,15-16H2,(H,28,29)(H,32,33)/t21-,22+,23-,25?/m0/s1.

What are the key properties of (3S)-3-(3-cyanophenyl)-3-[[(1S,5R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]propanoic acid?

(3S)-3-(3-cyanophenyl)-3-[[(1S,5R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]propanoic acid has a molecular weight of 445.57 g/mol, XLogP of 2.98, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-(3-cyanophenyl)-3-[[(1S,5R)-3-[3-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)propyl]-3-azabicyclo[3.1.0]hexan-6-yl]amino]propanoic acid is sourced from PubChem (CID 163414640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).