[2-[1-(2-aminopropanoyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-3-yl]-5-(2-aminopropanoyloxy)-4-propan-2-ylphenyl] 2-aminopropanoate

C29H35N7O6 — CID 58580110

About [2-[1-(2-aminopropanoyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-3-yl]-5-(2-aminopropanoyloxy)-4-propan-2-ylphenyl] 2-aminopropanoate

[2-[1-(2-aminopropanoyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-3-yl]-5-(2-aminopropanoyloxy)-4-propan-2-ylphenyl] 2-aminopropanoate (PubChem CID 58580110) has the molecular formula C29H35N7O6 and a molecular weight of 577.64 g/mol. Its IUPAC name is [2-[1-(2-aminopropanoyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-3-yl]-5-(2-aminopropanoyloxy)-4-propan-2-ylphenyl] 2-aminopropanoate.

Molecular Properties

• Compound Name: [2-[1-(2-aminopropanoyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-3-yl]-5-(2-aminopropanoyloxy)-4-propan-2-ylphenyl] 2-aminopropanoate
• PubChem CID: 58580110
• Molecular Formula: C29H35N7O6
• Molecular Weight: 577.64 g/mol
• Exact Mass: 577.26
• IUPAC Name: [2-[1-(2-aminopropanoyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-3-yl]-5-(2-aminopropanoyloxy)-4-propan-2-ylphenyl] 2-aminopropanoate
• SMILES: CC(N)C(=O)Oc1cc(OC(=O)C(C)N)c(C(C)C)cc1-c1nn(C(=O)C(C)N)c(=O)n1-c1ccc2c(ccn2C)c1
• InChI: InChI=1S/C29H35N7O6/c1-14(2)20-12-21(24(42-28(39)17(5)32)13-23(20)41-27(38)16(4)31)25-33-36(26(37)15(3)30)29(40)35(25)19-7-8-22-18(11-19)9-10-34(22)6/h7-17H,30-32H2,1-6H3
• InChIKey: HGDRQWHUKHHRQF-UHFFFAOYSA-N
• XLogP: 1.81
• TPSA: 192.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.64
LogP ≤ 5	1.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[1-(2-aminopropanoyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-3-yl]-5-(2-aminopropanoyloxy)-4-propan-2-ylphenyl] 2-aminopropanoate?

The IUPAC name of [2-[1-(2-aminopropanoyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-3-yl]-5-(2-aminopropanoyloxy)-4-propan-2-ylphenyl] 2-aminopropanoate (CID 58580110) is [2-[1-(2-aminopropanoyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-3-yl]-5-(2-aminopropanoyloxy)-4-propan-2-ylphenyl] 2-aminopropanoate.

What is the SMILES notation for [2-[1-(2-aminopropanoyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-3-yl]-5-(2-aminopropanoyloxy)-4-propan-2-ylphenyl] 2-aminopropanoate?

The canonical SMILES for [2-[1-(2-aminopropanoyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-3-yl]-5-(2-aminopropanoyloxy)-4-propan-2-ylphenyl] 2-aminopropanoate is CC(N)C(=O)Oc1cc(OC(=O)C(C)N)c(C(C)C)cc1-c1nn(C(=O)C(C)N)c(=O)n1-c1ccc2c(ccn2C)c1.

What is the InChIKey of [2-[1-(2-aminopropanoyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-3-yl]-5-(2-aminopropanoyloxy)-4-propan-2-ylphenyl] 2-aminopropanoate?

The InChIKey is HGDRQWHUKHHRQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N7O6/c1-14(2)20-12-21(24(42-28(39)17(5)32)13-23(20)41-27(38)16(4)31)25-33-36(26(37)15(3)30)29(40)35(25)19-7-8-22-18(11-19)9-10-34(22)6/h7-17H,30-32H2,1-6H3.

What are the key properties of [2-[1-(2-aminopropanoyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-3-yl]-5-(2-aminopropanoyloxy)-4-propan-2-ylphenyl] 2-aminopropanoate?

[2-[1-(2-aminopropanoyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-3-yl]-5-(2-aminopropanoyloxy)-4-propan-2-ylphenyl] 2-aminopropanoate has a molecular weight of 577.64 g/mol, XLogP of 1.81, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(2-aminopropanoyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-3-yl]-5-(2-aminopropanoyloxy)-4-propan-2-ylphenyl] 2-aminopropanoate is sourced from PubChem (CID 58580110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).