methyl N-[(2S)-1-[(2S)-2-(5-hexa-1,3,5-triynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C20H22N4O3 — CID 57385077

About methyl N-[(2S)-1-[(2S)-2-(5-hexa-1,3,5-triynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-(5-hexa-1,3,5-triynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 57385077) has the molecular formula C20H22N4O3 and a molecular weight of 366.42 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-(5-hexa-1,3,5-triynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-(5-hexa-1,3,5-triynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 57385077
• Molecular Formula: C20H22N4O3
• Molecular Weight: 366.42 g/mol
• Exact Mass: 366.17
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-(5-hexa-1,3,5-triynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C#CC#CC#Cc1cnc([C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]1
• InChI: InChI=1S/C20H22N4O3/c1-5-6-7-8-10-15-13-21-18(22-15)16-11-9-12-24(16)19(25)17(14(2)3)23-20(26)27-4/h1,13-14,16-17H,9,11-12H2,2-4H3,(H,21,22)(H,23,26)/t16-,17-/m0/s1
• InChIKey: QMZLPFAWDWIJKV-IRXDYDNUSA-N
• XLogP: 1.44
• TPSA: 87.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	366.42
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-(5-hexa-1,3,5-triynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-(5-hexa-1,3,5-triynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 57385077) is methyl N-[(2S)-1-[(2S)-2-(5-hexa-1,3,5-triynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-(5-hexa-1,3,5-triynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-(5-hexa-1,3,5-triynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C#CC#CC#Cc1cnc([C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]1.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-(5-hexa-1,3,5-triynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is QMZLPFAWDWIJKV-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H22N4O3/c1-5-6-7-8-10-15-13-21-18(22-15)16-11-9-12-24(16)19(25)17(14(2)3)23-20(26)27-4/h1,13-14,16-17H,9,11-12H2,2-4H3,(H,21,22)(H,23,26)/t16-,17-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-(5-hexa-1,3,5-triynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-(5-hexa-1,3,5-triynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 366.42 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-(5-hexa-1,3,5-triynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 57385077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).