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

C18H22N4O3 — CID 57385076

IUPACmethyl N-[(2S)-1-[(2S)-2-(5-buta-1,3-diynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC#CC#Cc1cnc([C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]1
InChIInChI=1S/C18H22N4O3/c1-5-6-8-13-11-19-16(20-13)14-9-7-10-22(14)17(23)15(12(2)3)21-18(24)25-4/h1,11-12,14-15H,7,9-10H2,2-4H3,(H,19,20)(H,21,24)/t14-,15-/m0/s1
InChIKeyNZOLPJSIVSNLAQ-GJZGRUSLSA-N
MW342.40 g/mol
LogP1.44
Rot. Bonds4

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

methyl N-[(2S)-1-[(2S)-2-(5-buta-1,3-diynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 57385076) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-(5-buta-1,3-diynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-(5-buta-1,3-diynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID57385076
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-(5-buta-1,3-diynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESC#CC#Cc1cnc([C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]1
InChIInChI=1S/C18H22N4O3/c1-5-6-8-13-11-19-16(20-13)14-9-7-10-22(14)17(23)15(12(2)3)21-18(24)25-4/h1,11-12,14-15H,7,9-10H2,2-4H3,(H,19,20)(H,21,24)/t14-,15-/m0/s1
InChIKeyNZOLPJSIVSNLAQ-GJZGRUSLSA-N
XLogP1.44
TPSA87.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl N-[(2S)-1-[(2S)-2-(5-buta-1,3-diynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-(5-buta-1,3-diynyl-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-buta-1,3-diynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 57385076) is methyl N-[(2S)-1-[(2S)-2-(5-buta-1,3-diynyl-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-buta-1,3-diynyl-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-buta-1,3-diynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C#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-buta-1,3-diynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is NZOLPJSIVSNLAQ-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-5-6-8-13-11-19-16(20-13)14-9-7-10-22(14)17(23)15(12(2)3)21-18(24)25-4/h1,11-12,14-15H,7,9-10H2,2-4H3,(H,19,20)(H,21,24)/t14-,15-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-(5-buta-1,3-diynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-(5-buta-1,3-diynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 342.40 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-buta-1,3-diynyl-1H-imidazol-2-yl)pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 57385076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).