[2-[1-(2-aminoacetyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-3-yl]-5-(2-aminoacetyl)oxy-4-propan-2-ylphenyl] 2-aminoacetate

C26H29N7O6 — CID 58580058

About [2-[1-(2-aminoacetyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-3-yl]-5-(2-aminoacetyl)oxy-4-propan-2-ylphenyl] 2-aminoacetate

[2-[1-(2-aminoacetyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-3-yl]-5-(2-aminoacetyl)oxy-4-propan-2-ylphenyl] 2-aminoacetate (PubChem CID 58580058) has the molecular formula C26H29N7O6 and a molecular weight of 535.56 g/mol. Its IUPAC name is [2-[1-(2-aminoacetyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-3-yl]-5-(2-aminoacetyl)oxy-4-propan-2-ylphenyl] 2-aminoacetate.

Molecular Properties

• Compound Name: [2-[1-(2-aminoacetyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-3-yl]-5-(2-aminoacetyl)oxy-4-propan-2-ylphenyl] 2-aminoacetate
• PubChem CID: 58580058
• Molecular Formula: C26H29N7O6
• Molecular Weight: 535.56 g/mol
• Exact Mass: 535.22
• IUPAC Name: [2-[1-(2-aminoacetyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-3-yl]-5-(2-aminoacetyl)oxy-4-propan-2-ylphenyl] 2-aminoacetate
• SMILES: CC(C)c1cc(-c2nn(C(=O)CN)c(=O)n2-c2ccc3c(ccn3C)c2)c(OC(=O)CN)cc1OC(=O)CN
• InChI: InChI=1S/C26H29N7O6/c1-14(2)17-9-18(21(39-24(36)13-29)10-20(17)38-23(35)12-28)25-30-33(22(34)11-27)26(37)32(25)16-4-5-19-15(8-16)6-7-31(19)3/h4-10,14H,11-13,27-29H2,1-3H3
• InChIKey: RIMCGMJQUOVYLH-UHFFFAOYSA-N
• XLogP: 0.64
• TPSA: 192.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	535.56
LogP ≤ 5	0.64
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-aminoacetyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-3-yl]-5-(2-aminoacetyl)oxy-4-propan-2-ylphenyl] 2-aminoacetate?

The IUPAC name of [2-[1-(2-aminoacetyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-3-yl]-5-(2-aminoacetyl)oxy-4-propan-2-ylphenyl] 2-aminoacetate (CID 58580058) is [2-[1-(2-aminoacetyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-3-yl]-5-(2-aminoacetyl)oxy-4-propan-2-ylphenyl] 2-aminoacetate.

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

The canonical SMILES for [2-[1-(2-aminoacetyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-3-yl]-5-(2-aminoacetyl)oxy-4-propan-2-ylphenyl] 2-aminoacetate is CC(C)c1cc(-c2nn(C(=O)CN)c(=O)n2-c2ccc3c(ccn3C)c2)c(OC(=O)CN)cc1OC(=O)CN.

What is the InChIKey of [2-[1-(2-aminoacetyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-3-yl]-5-(2-aminoacetyl)oxy-4-propan-2-ylphenyl] 2-aminoacetate?

The InChIKey is RIMCGMJQUOVYLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O6/c1-14(2)17-9-18(21(39-24(36)13-29)10-20(17)38-23(35)12-28)25-30-33(22(34)11-27)26(37)32(25)16-4-5-19-15(8-16)6-7-31(19)3/h4-10,14H,11-13,27-29H2,1-3H3.

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

[2-[1-(2-aminoacetyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-3-yl]-5-(2-aminoacetyl)oxy-4-propan-2-ylphenyl] 2-aminoacetate has a molecular weight of 535.56 g/mol, XLogP of 0.64, 8 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(2-aminoacetyl)-4-(1-methylindol-5-yl)-5-oxo-1,2,4-triazol-3-yl]-5-(2-aminoacetyl)oxy-4-propan-2-ylphenyl] 2-aminoacetate is sourced from PubChem (CID 58580058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).