2,3-dimethylbutane;methane;tetrakis(methyl N-(2,2,4-trimethylpentan-3-yl)carbamate);2-(4-propan-2-ylphenyl)pyridine

C62H121N5O8 — CID 160807858

IUPAC2,3-dimethylbutane;methane;tetrakis(methyl N-(2,2,4-trimethylpentan-3-yl)carbamate);2-(4-propan-2-ylphenyl)pyridine
SMILESC.C.CC(C)C(C)C.CC(C)c1ccc(-c2ccccn2)cc1.COC(=O)NC(C(C)C)C(C)(C)C.COC(=O)NC(C(C)C)C(C)(C)C.COC(=O)NC(C(C)C)C(C)(C)C.COC(=O)NC(C(C)C)C(C)(C)C
InChIInChI=1S/C14H15N.4C10H21NO2.C6H14.2CH4/c1-11(2)12-6-8-13(9-7-12)14-5-3-4-10-15-14;4*1-7(2)8(10(3,4)5)11-9(12)13-6;1-5(2)6(3)4;;/h3-11H,1-2H3;4*7-8H,1-6H3,(H,11,12);5-6H,1-4H3;2*1H4
InChIKeySDXVVVQMQWXRQU-UHFFFAOYSA-N
MW1064.68 g/mol
LogP17.09
Rot. Bonds11

About 2,3-dimethylbutane;methane;tetrakis(methyl N-(2,2,4-trimethylpentan-3-yl)carbamate);2-(4-propan-2-ylphenyl)pyridine

2,3-dimethylbutane;methane;tetrakis(methyl N-(2,2,4-trimethylpentan-3-yl)carbamate);2-(4-propan-2-ylphenyl)pyridine (PubChem CID 160807858) has the molecular formula C62H121N5O8 and a molecular weight of 1064.68 g/mol. Its IUPAC name is 2,3-dimethylbutane;methane;tetrakis(methyl N-(2,2,4-trimethylpentan-3-yl)carbamate);2-(4-propan-2-ylphenyl)pyridine.

Molecular Properties

Compound Name2,3-dimethylbutane;methane;tetrakis(methyl N-(2,2,4-trimethylpentan-3-yl)carbamate);2-(4-propan-2-ylphenyl)pyridine
PubChem CID160807858
Molecular FormulaC62H121N5O8
Molecular Weight1064.68 g/mol
Exact Mass1063.92
IUPAC Name2,3-dimethylbutane;methane;tetrakis(methyl N-(2,2,4-trimethylpentan-3-yl)carbamate);2-(4-propan-2-ylphenyl)pyridine
SMILESC.C.CC(C)C(C)C.CC(C)c1ccc(-c2ccccn2)cc1.COC(=O)NC(C(C)C)C(C)(C)C.COC(=O)NC(C(C)C)C(C)(C)C.COC(=O)NC(C(C)C)C(C)(C)C.COC(=O)NC(C(C)C)C(C)(C)C
InChIInChI=1S/C14H15N.4C10H21NO2.C6H14.2CH4/c1-11(2)12-6-8-13(9-7-12)14-5-3-4-10-15-14;4*1-7(2)8(10(3,4)5)11-9(12)13-6;1-5(2)6(3)4;;/h3-11H,1-2H3;4*7-8H,1-6H3,(H,11,12);5-6H,1-4H3;2*1H4
InChIKeySDXVVVQMQWXRQU-UHFFFAOYSA-N
XLogP17.09
TPSA166.21 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001064.68
LogP ≤ 517.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

2,3-dimethylbutane;2-(3-propan-2-ylphenyl)pyridine;N-[(3R)-2,2,4-trimethylpentan-3-yl]acetamide
CID 159719574
methyl N-[(2S)-1-[[(2S,3R,4R,5S)-3,4-dihydroxy-5-[[(2S)-2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1,6-bis(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 67406599
methyl N-[1-[[(2R,3S,4S,5R)-3,4-dihydroxy-5-[[2-(methoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-1,6-bis(4-pyridin-2-ylphenyl)hexan-2-yl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 68509613
methyl N-[(2R)-3,3-dimethyl-1-oxo-1-[2-[(4-pyridin-2-ylphenyl)methyl]hydrazinyl]butan-2-yl]carbamate
CID 58386205
N-propan-2-yl-4-pyridin-2-ylbenzamide
CID 59672619
methyl N-[1-[[6-(4-aminophenyl)-2-hydroxy-5-(4-pyridin-2-ylphenyl)hexyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 68974297
tert-butyl N-[(4-pyridin-2-ylphenyl)methyl]carbamate
CID 86071310
methyl N-[(2S)-3,3-dimethyl-1-oxo-1-[(2E)-2-[(4-pyridin-2-ylphenyl)methylidene]hydrazinyl]butan-2-yl]carbamate;(E)-(4-pyridin-2-ylphenyl)methylidenehydrazine
CID 172958287
tert-butyl N-[3-amino-1-oxo-1-(4-pyridin-2-ylphenyl)propan-2-yl]carbamate
CID 67509164
methyl N-[(2S)-1-[[(S)-[amino-[(2S)-2-hydroxy-4-phenylbutyl]amino]-(4-pyridin-2-ylphenyl)methyl]amino]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 20638774
[(2S,3R,5S)-3-hydroxy-5-[[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]amino]-7,7-dimethyl-1-phenyl-6-(4-pyridin-2-ylphenyl)octan-2-yl]carbamic acid
CID 67408907
tert-butyl N-[1-amino-1-oxo-3-(4-pyridin-2-ylphenyl)propan-2-yl]carbamate
CID 67775660

Frequently Asked Questions

What is the IUPAC name of 2,3-dimethylbutane;methane;tetrakis(methyl N-(2,2,4-trimethylpentan-3-yl)carbamate);2-(4-propan-2-ylphenyl)pyridine?
The IUPAC name of 2,3-dimethylbutane;methane;tetrakis(methyl N-(2,2,4-trimethylpentan-3-yl)carbamate);2-(4-propan-2-ylphenyl)pyridine (CID 160807858) is 2,3-dimethylbutane;methane;tetrakis(methyl N-(2,2,4-trimethylpentan-3-yl)carbamate);2-(4-propan-2-ylphenyl)pyridine.
What is the SMILES notation for 2,3-dimethylbutane;methane;tetrakis(methyl N-(2,2,4-trimethylpentan-3-yl)carbamate);2-(4-propan-2-ylphenyl)pyridine?
The canonical SMILES for 2,3-dimethylbutane;methane;tetrakis(methyl N-(2,2,4-trimethylpentan-3-yl)carbamate);2-(4-propan-2-ylphenyl)pyridine is C.C.CC(C)C(C)C.CC(C)c1ccc(-c2ccccn2)cc1.COC(=O)NC(C(C)C)C(C)(C)C.COC(=O)NC(C(C)C)C(C)(C)C.COC(=O)NC(C(C)C)C(C)(C)C.COC(=O)NC(C(C)C)C(C)(C)C.
What is the InChIKey of 2,3-dimethylbutane;methane;tetrakis(methyl N-(2,2,4-trimethylpentan-3-yl)carbamate);2-(4-propan-2-ylphenyl)pyridine?
The InChIKey is SDXVVVQMQWXRQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N.4C10H21NO2.C6H14.2CH4/c1-11(2)12-6-8-13(9-7-12)14-5-3-4-10-15-14;4*1-7(2)8(10(3,4)5)11-9(12)13-6;1-5(2)6(3)4;;/h3-11H,1-2H3;4*7-8H,1-6H3,(H,11,12);5-6H,1-4H3;2*1H4.
What are the key properties of 2,3-dimethylbutane;methane;tetrakis(methyl N-(2,2,4-trimethylpentan-3-yl)carbamate);2-(4-propan-2-ylphenyl)pyridine?
2,3-dimethylbutane;methane;tetrakis(methyl N-(2,2,4-trimethylpentan-3-yl)carbamate);2-(4-propan-2-ylphenyl)pyridine has a molecular weight of 1064.68 g/mol, XLogP of 17.09, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethylbutane;methane;tetrakis(methyl N-(2,2,4-trimethylpentan-3-yl)carbamate);2-(4-propan-2-ylphenyl)pyridine is sourced from PubChem (CID 160807858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).