(2S)-2-(4,5,6,7-tetrahydro-1H-indazole-7-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid

C26H35N5O4 — CID 146462473

About (2S)-2-(4,5,6,7-tetrahydro-1H-indazole-7-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid

(2S)-2-(4,5,6,7-tetrahydro-1H-indazole-7-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (PubChem CID 146462473) has the molecular formula C26H35N5O4 and a molecular weight of 481.60 g/mol. Its IUPAC name is (2S)-2-(4,5,6,7-tetrahydro-1H-indazole-7-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-(4,5,6,7-tetrahydro-1H-indazole-7-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
• PubChem CID: 146462473
• Molecular Formula: C26H35N5O4
• Molecular Weight: 481.60 g/mol
• Exact Mass: 481.27
• IUPAC Name: (2S)-2-(4,5,6,7-tetrahydro-1H-indazole-7-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
• SMILES: O=C(N[C@@H](CCOC1CC(CCc2ccc3c(n2)NCCC3)C1)C(=O)O)C1CCCc2cn[nH]c21
• InChI: InChI=1S/C26H35N5O4/c32-25(21-5-1-3-18-15-28-31-23(18)21)30-22(26(33)34)10-12-35-20-13-16(14-20)6-8-19-9-7-17-4-2-11-27-24(17)29-19/h7,9,15-16,20-22H,1-6,8,10-14H2,(H,27,29)(H,28,31)(H,30,32)(H,33,34)/t16?,20?,21?,22-/m0/s1
• InChIKey: BULPNSGUAZZZCF-PLYFQIMLSA-N
• XLogP: 2.97
• TPSA: 129.23 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.60
LogP ≤ 5	2.97
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4,5,6,7-tetrahydro-1H-indazole-7-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?

The IUPAC name of (2S)-2-(4,5,6,7-tetrahydro-1H-indazole-7-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (CID 146462473) is (2S)-2-(4,5,6,7-tetrahydro-1H-indazole-7-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.

What is the SMILES notation for (2S)-2-(4,5,6,7-tetrahydro-1H-indazole-7-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?

The canonical SMILES for (2S)-2-(4,5,6,7-tetrahydro-1H-indazole-7-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is O=C(N[C@@H](CCOC1CC(CCc2ccc3c(n2)NCCC3)C1)C(=O)O)C1CCCc2cn[nH]c21.

What is the InChIKey of (2S)-2-(4,5,6,7-tetrahydro-1H-indazole-7-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?

The InChIKey is BULPNSGUAZZZCF-PLYFQIMLSA-N. The full InChI is InChI=1S/C26H35N5O4/c32-25(21-5-1-3-18-15-28-31-23(18)21)30-22(26(33)34)10-12-35-20-13-16(14-20)6-8-19-9-7-17-4-2-11-27-24(17)29-19/h7,9,15-16,20-22H,1-6,8,10-14H2,(H,27,29)(H,28,31)(H,30,32)(H,33,34)/t16?,20?,21?,22-/m0/s1.

What are the key properties of (2S)-2-(4,5,6,7-tetrahydro-1H-indazole-7-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?

(2S)-2-(4,5,6,7-tetrahydro-1H-indazole-7-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid has a molecular weight of 481.60 g/mol, XLogP of 2.97, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(4,5,6,7-tetrahydro-1H-indazole-7-carbonylamino)-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is sourced from PubChem (CID 146462473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).