N-[(2S)-3-but-2-ynoxy-1-oxo-1-[2-[(5-phenoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide

C24H33N7O4 — CID 143102991

About N-[(2S)-3-but-2-ynoxy-1-oxo-1-[2-[(5-phenoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide

N-[(2S)-3-but-2-ynoxy-1-oxo-1-[2-[(5-phenoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide (PubChem CID 143102991) has the molecular formula C24H33N7O4 and a molecular weight of 483.57 g/mol. Its IUPAC name is N-[(2S)-3-but-2-ynoxy-1-oxo-1-[2-[(5-phenoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide.

Molecular Properties

• Compound Name: N-[(2S)-3-but-2-ynoxy-1-oxo-1-[2-[(5-phenoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide
• PubChem CID: 143102991
• Molecular Formula: C24H33N7O4
• Molecular Weight: 483.57 g/mol
• Exact Mass: 483.26
• IUPAC Name: N-[(2S)-3-but-2-ynoxy-1-oxo-1-[2-[(5-phenoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide
• SMILES: CC#CCOC(C)[C@H](NC(=O)C(C)NC)C(=O)N1CCCC1Cn1nnnc1Oc1ccccc1
• InChI: InChI=1S/C24H33N7O4/c1-5-6-15-34-18(3)21(26-22(32)17(2)25-4)23(33)30-14-10-11-19(30)16-31-24(27-28-29-31)35-20-12-8-7-9-13-20/h7-9,12-13,17-19,21,25H,10-11,14-16H2,1-4H3,(H,26,32)/t17?,18?,19?,21-/m0/s1
• InChIKey: MTPLMEQNQYKPBT-GJFGYCNFSA-N
• XLogP: 0.98
• TPSA: 123.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	483.57
LogP ≤ 5	0.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-3-but-2-ynoxy-1-oxo-1-[2-[(5-phenoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide?

The IUPAC name of N-[(2S)-3-but-2-ynoxy-1-oxo-1-[2-[(5-phenoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide (CID 143102991) is N-[(2S)-3-but-2-ynoxy-1-oxo-1-[2-[(5-phenoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide.

What is the SMILES notation for N-[(2S)-3-but-2-ynoxy-1-oxo-1-[2-[(5-phenoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide?

The canonical SMILES for N-[(2S)-3-but-2-ynoxy-1-oxo-1-[2-[(5-phenoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide is CC#CCOC(C)[C@H](NC(=O)C(C)NC)C(=O)N1CCCC1Cn1nnnc1Oc1ccccc1.

What is the InChIKey of N-[(2S)-3-but-2-ynoxy-1-oxo-1-[2-[(5-phenoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide?

The InChIKey is MTPLMEQNQYKPBT-GJFGYCNFSA-N. The full InChI is InChI=1S/C24H33N7O4/c1-5-6-15-34-18(3)21(26-22(32)17(2)25-4)23(33)30-14-10-11-19(30)16-31-24(27-28-29-31)35-20-12-8-7-9-13-20/h7-9,12-13,17-19,21,25H,10-11,14-16H2,1-4H3,(H,26,32)/t17?,18?,19?,21-/m0/s1.

What are the key properties of N-[(2S)-3-but-2-ynoxy-1-oxo-1-[2-[(5-phenoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide?

N-[(2S)-3-but-2-ynoxy-1-oxo-1-[2-[(5-phenoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide has a molecular weight of 483.57 g/mol, XLogP of 0.98, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-3-but-2-ynoxy-1-oxo-1-[2-[(5-phenoxytetrazol-1-yl)methyl]pyrrolidin-1-yl]butan-2-yl]-2-(methylamino)propanamide is sourced from PubChem (CID 143102991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).