[4-[(2-formamidoacetyl)amino]phenyl]methyl hydrogen carbonate;3-hydroxy-2,2-dimethyl-N-(3-methylbutan-2-yl)propanamide;3-methylbutan-1-amine

C26H46N4O7 — CID 163384584

IUPAC[4-[(2-formamidoacetyl)amino]phenyl]methyl hydrogen carbonate;3-hydroxy-2,2-dimethyl-N-(3-methylbutan-2-yl)propanamide;3-methylbutan-1-amine
SMILESCC(C)C(C)NC(=O)C(C)(C)CO.CC(C)CCN.O=CNCC(=O)Nc1ccc(COC(=O)O)cc1
InChIInChI=1S/C11H12N2O5.C10H21NO2.C5H13N/c14-7-12-5-10(15)13-9-3-1-8(2-4-9)6-18-11(16)17;1-7(2)8(3)11-9(13)10(4,5)6-12;1-5(2)3-4-6/h1-4,7H,5-6H2,(H,12,14)(H,13,15)(H,16,17);7-8,12H,6H2,1-5H3,(H,11,13);5H,3-4,6H2,1-2H3
InChIKeyJOBOZABBYYRZLW-UHFFFAOYSA-N
MW526.68 g/mol
LogP2.72
Rot. Bonds12

About [4-[(2-formamidoacetyl)amino]phenyl]methyl hydrogen carbonate;3-hydroxy-2,2-dimethyl-N-(3-methylbutan-2-yl)propanamide;3-methylbutan-1-amine

[4-[(2-formamidoacetyl)amino]phenyl]methyl hydrogen carbonate;3-hydroxy-2,2-dimethyl-N-(3-methylbutan-2-yl)propanamide;3-methylbutan-1-amine (PubChem CID 163384584) has the molecular formula C26H46N4O7 and a molecular weight of 526.68 g/mol. Its IUPAC name is [4-[(2-formamidoacetyl)amino]phenyl]methyl hydrogen carbonate;3-hydroxy-2,2-dimethyl-N-(3-methylbutan-2-yl)propanamide;3-methylbutan-1-amine.

Molecular Properties

Compound Name[4-[(2-formamidoacetyl)amino]phenyl]methyl hydrogen carbonate;3-hydroxy-2,2-dimethyl-N-(3-methylbutan-2-yl)propanamide;3-methylbutan-1-amine
PubChem CID163384584
Molecular FormulaC26H46N4O7
Molecular Weight526.68 g/mol
Exact Mass526.34
IUPAC Name[4-[(2-formamidoacetyl)amino]phenyl]methyl hydrogen carbonate;3-hydroxy-2,2-dimethyl-N-(3-methylbutan-2-yl)propanamide;3-methylbutan-1-amine
SMILESCC(C)C(C)NC(=O)C(C)(C)CO.CC(C)CCN.O=CNCC(=O)Nc1ccc(COC(=O)O)cc1
InChIInChI=1S/C11H12N2O5.C10H21NO2.C5H13N/c14-7-12-5-10(15)13-9-3-1-8(2-4-9)6-18-11(16)17;1-7(2)8(3)11-9(13)10(4,5)6-12;1-5(2)3-4-6/h1-4,7H,5-6H2,(H,12,14)(H,13,15)(H,16,17);7-8,12H,6H2,1-5H3,(H,11,13);5H,3-4,6H2,1-2H3
InChIKeyJOBOZABBYYRZLW-UHFFFAOYSA-N
XLogP2.72
TPSA180.08 Ų
H-Bond Donors6
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.68
LogP ≤ 52.72
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2-formamidoacetyl)amino]phenyl]methyl N-(2-methylpropyl)carbamate
CID 170966798
ethane;[4-[(2-formamidoacetyl)amino]phenyl]methyl (4-nitrosophenyl) carbonate;N-(3-methylbutan-2-yl)acetamide
CID 142322353
N-ethylethanamine;[4-[(2-formamidoacetyl)amino]phenyl]methyl 2-methylpropanoate;2-formamido-N-(1-phenylpropan-2-yl)acetamide
CID 171804766
tert-butyl N-(3-methylbutan-2-yl)carbamate;N-[3-fluoro-4-(hydroxymethyl)phenyl]-2-formamidoacetamide
CID 176555768
2-formamido-N-[4-(methylamino)phenyl]acetamide
CID 178056431
6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;[4-[(2-formamidoacetyl)amino]phenyl]methyl acetate;propylurea
CID 144713686
3-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]-N-(3-methylbutan-2-yl)propanamide;ethane;2-(ethylamino)-N-[4-(methoxymethyl)phenyl]acetamide;methanol
CID 171813161
[4-[[2-[(2-formamido-3-methylbutanoyl)amino]acetyl]amino]phenyl]methyl 2,2-dimethylbutanoate;molecular hydrogen
CID 156725516
2-formamido-N-[4-(hydroxymethyl)phenyl]acetamide;3-methylbutan-2-amine;propylurea
CID 142601689
[4-[[2-[[2-[[3-(3-amino-3-methylbutoxy)-3-sulfanylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate;ethane
CID 163384664
[4-[(2-formamidoacetyl)amino]phenyl]methyl (4-nitrophenyl) carbonate;N-(3-methylbutan-2-yl)hex-5-ynamide;propylurea
CID 176959568
(2,5-dioxopyrrolidin-1-yl) [4-[(2-formamidoacetyl)amino]phenyl]methyl carbonate;2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 165397687

Frequently Asked Questions

What is the IUPAC name of [4-[(2-formamidoacetyl)amino]phenyl]methyl hydrogen carbonate;3-hydroxy-2,2-dimethyl-N-(3-methylbutan-2-yl)propanamide;3-methylbutan-1-amine?
The IUPAC name of [4-[(2-formamidoacetyl)amino]phenyl]methyl hydrogen carbonate;3-hydroxy-2,2-dimethyl-N-(3-methylbutan-2-yl)propanamide;3-methylbutan-1-amine (CID 163384584) is [4-[(2-formamidoacetyl)amino]phenyl]methyl hydrogen carbonate;3-hydroxy-2,2-dimethyl-N-(3-methylbutan-2-yl)propanamide;3-methylbutan-1-amine.
What is the SMILES notation for [4-[(2-formamidoacetyl)amino]phenyl]methyl hydrogen carbonate;3-hydroxy-2,2-dimethyl-N-(3-methylbutan-2-yl)propanamide;3-methylbutan-1-amine?
The canonical SMILES for [4-[(2-formamidoacetyl)amino]phenyl]methyl hydrogen carbonate;3-hydroxy-2,2-dimethyl-N-(3-methylbutan-2-yl)propanamide;3-methylbutan-1-amine is CC(C)C(C)NC(=O)C(C)(C)CO.CC(C)CCN.O=CNCC(=O)Nc1ccc(COC(=O)O)cc1.
What is the InChIKey of [4-[(2-formamidoacetyl)amino]phenyl]methyl hydrogen carbonate;3-hydroxy-2,2-dimethyl-N-(3-methylbutan-2-yl)propanamide;3-methylbutan-1-amine?
The InChIKey is JOBOZABBYYRZLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O5.C10H21NO2.C5H13N/c14-7-12-5-10(15)13-9-3-1-8(2-4-9)6-18-11(16)17;1-7(2)8(3)11-9(13)10(4,5)6-12;1-5(2)3-4-6/h1-4,7H,5-6H2,(H,12,14)(H,13,15)(H,16,17);7-8,12H,6H2,1-5H3,(H,11,13);5H,3-4,6H2,1-2H3.
What are the key properties of [4-[(2-formamidoacetyl)amino]phenyl]methyl hydrogen carbonate;3-hydroxy-2,2-dimethyl-N-(3-methylbutan-2-yl)propanamide;3-methylbutan-1-amine?
[4-[(2-formamidoacetyl)amino]phenyl]methyl hydrogen carbonate;3-hydroxy-2,2-dimethyl-N-(3-methylbutan-2-yl)propanamide;3-methylbutan-1-amine has a molecular weight of 526.68 g/mol, XLogP of 2.72, 12 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2-formamidoacetyl)amino]phenyl]methyl hydrogen carbonate;3-hydroxy-2,2-dimethyl-N-(3-methylbutan-2-yl)propanamide;3-methylbutan-1-amine is sourced from PubChem (CID 163384584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).