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

C32H40N4O5 — CID 146462686

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

(2S)-2-[[1-(6-methyl-2,3-dihydroindole-1-carbonyl)cyclopropanecarbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (PubChem CID 146462686) has the molecular formula C32H40N4O5 and a molecular weight of 560.70 g/mol. Its IUPAC name is (2S)-2-[[1-(6-methyl-2,3-dihydroindole-1-carbonyl)cyclopropanecarbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[1-(6-methyl-2,3-dihydroindole-1-carbonyl)cyclopropanecarbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
• PubChem CID: 146462686
• Molecular Formula: C32H40N4O5
• Molecular Weight: 560.70 g/mol
• Exact Mass: 560.30
• IUPAC Name: (2S)-2-[[1-(6-methyl-2,3-dihydroindole-1-carbonyl)cyclopropanecarbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid
• SMILES: Cc1ccc2c(c1)N(C(=O)C1(C(=O)N[C@@H](CCOC3CC(CCc4ccc5c(n4)NCCC5)C3)C(=O)O)CC1)CC2
• InChI: InChI=1S/C32H40N4O5/c1-20-4-6-22-10-15-36(27(22)17-20)31(40)32(12-13-32)30(39)35-26(29(37)38)11-16-41-25-18-21(19-25)5-8-24-9-7-23-3-2-14-33-28(23)34-24/h4,6-7,9,17,21,25-26H,2-3,5,8,10-16,18-19H2,1H3,(H,33,34)(H,35,39)(H,37,38)/t21?,25?,26-/m0/s1
• InChIKey: CIOLRWOHFBMRCX-FNEQHPHYSA-N
• XLogP: 3.80
• TPSA: 120.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.70
LogP ≤ 5	3.80
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (2S)-2-[[1-(6-methyl-2,3-dihydroindole-1-carbonyl)cyclopropanecarbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid (CID 146462686) is (2S)-2-[[1-(6-methyl-2,3-dihydroindole-1-carbonyl)cyclopropanecarbonyl]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-[[1-(6-methyl-2,3-dihydroindole-1-carbonyl)cyclopropanecarbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid?

The canonical SMILES for (2S)-2-[[1-(6-methyl-2,3-dihydroindole-1-carbonyl)cyclopropanecarbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is Cc1ccc2c(c1)N(C(=O)C1(C(=O)N[C@@H](CCOC3CC(CCc4ccc5c(n4)NCCC5)C3)C(=O)O)CC1)CC2.

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

The InChIKey is CIOLRWOHFBMRCX-FNEQHPHYSA-N. The full InChI is InChI=1S/C32H40N4O5/c1-20-4-6-22-10-15-36(27(22)17-20)31(40)32(12-13-32)30(39)35-26(29(37)38)11-16-41-25-18-21(19-25)5-8-24-9-7-23-3-2-14-33-28(23)34-24/h4,6-7,9,17,21,25-26H,2-3,5,8,10-16,18-19H2,1H3,(H,33,34)(H,35,39)(H,37,38)/t21?,25?,26-/m0/s1.

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

(2S)-2-[[1-(6-methyl-2,3-dihydroindole-1-carbonyl)cyclopropanecarbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid has a molecular weight of 560.70 g/mol, XLogP of 3.80, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[1-(6-methyl-2,3-dihydroindole-1-carbonyl)cyclopropanecarbonyl]amino]-4-[3-[2-(5,6,7,8-tetrahydro-1,8-naphthyridin-2-yl)ethyl]cyclobutyl]oxybutanoic acid is sourced from PubChem (CID 146462686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).