N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

C31H33N7O3 — CID 69322979

About N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide

N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (PubChem CID 69322979) has the molecular formula C31H33N7O3 and a molecular weight of 551.65 g/mol. Its IUPAC name is N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• PubChem CID: 69322979
• Molecular Formula: C31H33N7O3
• Molecular Weight: 551.65 g/mol
• Exact Mass: 551.26
• IUPAC Name: N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide
• SMILES: CC(=O)CCCCC[C@H](NC(=O)c1nc2ncccn2n1)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12
• InChI: InChI=1S/C31H33N7O3/c1-21(39)11-4-2-7-16-26(35-30(41)28-36-31-33-18-10-20-38(31)37-28)29(40)32-19-17-24-23-14-8-9-15-25(23)34-27(24)22-12-5-3-6-13-22/h3,5-6,8-10,12-15,18,20,26,34H,2,4,7,11,16-17,19H2,1H3,(H,32,40)(H,35,41)/t26-/m0/s1
• InChIKey: BNCZPDAFKWPFDH-SANMLTNESA-N
• XLogP: 4.27
• TPSA: 134.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.65
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?

The IUPAC name of N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide (CID 69322979) is N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide.

What is the SMILES notation for N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?

The canonical SMILES for N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is CC(=O)CCCCC[C@H](NC(=O)c1nc2ncccn2n1)C(=O)NCCc1c(-c2ccccc2)[nH]c2ccccc12.

What is the InChIKey of N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?

The InChIKey is BNCZPDAFKWPFDH-SANMLTNESA-N. The full InChI is InChI=1S/C31H33N7O3/c1-21(39)11-4-2-7-16-26(35-30(41)28-36-31-33-18-10-20-38(31)37-28)29(40)32-19-17-24-23-14-8-9-15-25(23)34-27(24)22-12-5-3-6-13-22/h3,5-6,8-10,12-15,18,20,26,34H,2,4,7,11,16-17,19H2,1H3,(H,32,40)(H,35,41)/t26-/m0/s1.

What are the key properties of N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide?

N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide has a molecular weight of 551.65 g/mol, XLogP of 4.27, 13 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1,8-dioxo-1-[2-(2-phenyl-1H-indol-3-yl)ethylamino]nonan-2-yl]-[1,2,4]triazolo[1,5-a]pyrimidine-2-carboxamide is sourced from PubChem (CID 69322979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).