methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]butan-2-yl]carbamate

C20H26N4O3 — CID 11653592

IUPACmethyl N-[(2S)-3,3-dimethyl-1-oxo-1-[2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)NNCc1ccc(-c2ccccn2)cc1)C(C)(C)C
InChIInChI=1S/C20H26N4O3/c1-20(2,3)17(23-19(26)27-4)18(25)24-22-13-14-8-10-15(11-9-14)16-7-5-6-12-21-16/h5-12,17,22H,13H2,1-4H3,(H,23,26)(H,24,25)/t17-/m1/s1
InChIKeyZQCYFRRVVVAWHJ-QGZVFWFLSA-N
MW370.45 g/mol
LogP2.64
Rot. Bonds6

About methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]butan-2-yl]carbamate

methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]butan-2-yl]carbamate (PubChem CID 11653592) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]butan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3,3-dimethyl-1-oxo-1-[2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]butan-2-yl]carbamate
PubChem CID11653592
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Namemethyl N-[(2S)-3,3-dimethyl-1-oxo-1-[2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)NNCc1ccc(-c2ccccn2)cc1)C(C)(C)C
InChIInChI=1S/C20H26N4O3/c1-20(2,3)17(23-19(26)27-4)18(25)24-22-13-14-8-10-15(11-9-14)16-7-5-6-12-21-16/h5-12,17,22H,13H2,1-4H3,(H,23,26)(H,24,25)/t17-/m1/s1
InChIKeyZQCYFRRVVVAWHJ-QGZVFWFLSA-N
XLogP2.64
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 52.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]butan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]butan-2-yl]carbamate (CID 11653592) is methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]butan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]butan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)NNCc1ccc(-c2ccccn2)cc1)C(C)(C)C.
What is the InChIKey of methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]butan-2-yl]carbamate?
The InChIKey is ZQCYFRRVVVAWHJ-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-20(2,3)17(23-19(26)27-4)18(25)24-22-13-14-8-10-15(11-9-14)16-7-5-6-12-21-16/h5-12,17,22H,13H2,1-4H3,(H,23,26)(H,24,25)/t17-/m1/s1.
What are the key properties of methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]butan-2-yl]carbamate?
methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]butan-2-yl]carbamate has a molecular weight of 370.45 g/mol, XLogP of 2.64, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]butan-2-yl]carbamate is sourced from PubChem (CID 11653592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).