(2S)-2-[[(6R)-1-methyl-4,5,6,7-tetrahydroindazole-6-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid

C27H37N5O4 — CID 146462676

About (2S)-2-[[(6R)-1-methyl-4,5,6,7-tetrahydroindazole-6-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid

(2S)-2-[[(6R)-1-methyl-4,5,6,7-tetrahydroindazole-6-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (PubChem CID 146462676) has the molecular formula C27H37N5O4 and a molecular weight of 495.62 g/mol. Its IUPAC name is (2S)-2-[[(6R)-1-methyl-4,5,6,7-tetrahydroindazole-6-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(6R)-1-methyl-4,5,6,7-tetrahydroindazole-6-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
• PubChem CID: 146462676
• Molecular Formula: C27H37N5O4
• Molecular Weight: 495.62 g/mol
• Exact Mass: 495.28
• IUPAC Name: (2S)-2-[[(6R)-1-methyl-4,5,6,7-tetrahydroindazole-6-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
• SMILES: Cn1ncc2c1C[C@H](C(=O)N[C@@H](CCOC1CC(CCc3ccc4c(n3)NCCC4)C1)C(=O)O)CC2
• InChI: InChI=1S/C27H37N5O4/c1-32-24-15-19(5-6-20(24)16-29-32)26(33)31-23(27(34)35)10-12-36-22-13-17(14-22)4-8-21-9-7-18-3-2-11-28-25(18)30-21/h7,9,16-17,19,22-23H,2-6,8,10-15H2,1H3,(H,28,30)(H,31,33)(H,34,35)/t17?,19-,22?,23+/m1/s1
• InChIKey: BNTLEQQJLFKSLZ-GSFMUVBGSA-N
• XLogP: 2.67
• TPSA: 118.37 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.62
LogP ≤ 5	2.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(6R)-1-methyl-4,5,6,7-tetrahydroindazole-6-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?

The IUPAC name of (2S)-2-[[(6R)-1-methyl-4,5,6,7-tetrahydroindazole-6-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (CID 146462676) is (2S)-2-[[(6R)-1-methyl-4,5,6,7-tetrahydroindazole-6-carbonyl]amino]-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-[[(6R)-1-methyl-4,5,6,7-tetrahydroindazole-6-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?

The canonical SMILES for (2S)-2-[[(6R)-1-methyl-4,5,6,7-tetrahydroindazole-6-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is Cn1ncc2c1C[C@H](C(=O)N[C@@H](CCOC1CC(CCc3ccc4c(n3)NCCC4)C1)C(=O)O)CC2.

What is the InChIKey of (2S)-2-[[(6R)-1-methyl-4,5,6,7-tetrahydroindazole-6-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?

The InChIKey is BNTLEQQJLFKSLZ-GSFMUVBGSA-N. The full InChI is InChI=1S/C27H37N5O4/c1-32-24-15-19(5-6-20(24)16-29-32)26(33)31-23(27(34)35)10-12-36-22-13-17(14-22)4-8-21-9-7-18-3-2-11-28-25(18)30-21/h7,9,16-17,19,22-23H,2-6,8,10-15H2,1H3,(H,28,30)(H,31,33)(H,34,35)/t17?,19-,22?,23+/m1/s1.

What are the key properties of (2S)-2-[[(6R)-1-methyl-4,5,6,7-tetrahydroindazole-6-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?

(2S)-2-[[(6R)-1-methyl-4,5,6,7-tetrahydroindazole-6-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid has a molecular weight of 495.62 g/mol, XLogP of 2.67, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(6R)-1-methyl-4,5,6,7-tetrahydroindazole-6-carbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is sourced from PubChem (CID 146462676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).