ethane;[4-[(2-formamidoacetyl)amino]phenyl]methyl (4-nitrosophenyl) carbonate;N-(3-methylbutan-2-yl)acetamide

C26H36N4O7 — CID 142322353

IUPACethane;[4-[(2-formamidoacetyl)amino]phenyl]methyl (4-nitrosophenyl) carbonate;N-(3-methylbutan-2-yl)acetamide
SMILESCC.CC(=O)NC(C)C(C)C.O=CNCC(=O)Nc1ccc(COC(=O)Oc2ccc(N=O)cc2)cc1
InChIInChI=1S/C17H15N3O6.C7H15NO.C2H6/c21-11-18-9-16(22)19-13-3-1-12(2-4-13)10-25-17(23)26-15-7-5-14(20-24)6-8-15;1-5(2)6(3)8-7(4)9;1-2/h1-8,11H,9-10H2,(H,18,21)(H,19,22);5-6H,1-4H3,(H,8,9);1-2H3
InChIKeyAJAMDWHCJQXFIP-UHFFFAOYSA-N
MW516.60 g/mol
LogP4.68
Rot. Bonds10

About ethane;[4-[(2-formamidoacetyl)amino]phenyl]methyl (4-nitrosophenyl) carbonate;N-(3-methylbutan-2-yl)acetamide

ethane;[4-[(2-formamidoacetyl)amino]phenyl]methyl (4-nitrosophenyl) carbonate;N-(3-methylbutan-2-yl)acetamide (PubChem CID 142322353) has the molecular formula C26H36N4O7 and a molecular weight of 516.60 g/mol. Its IUPAC name is ethane;[4-[(2-formamidoacetyl)amino]phenyl]methyl (4-nitrosophenyl) carbonate;N-(3-methylbutan-2-yl)acetamide.

Molecular Properties

Compound Nameethane;[4-[(2-formamidoacetyl)amino]phenyl]methyl (4-nitrosophenyl) carbonate;N-(3-methylbutan-2-yl)acetamide
PubChem CID142322353
Molecular FormulaC26H36N4O7
Molecular Weight516.60 g/mol
Exact Mass516.26
IUPAC Nameethane;[4-[(2-formamidoacetyl)amino]phenyl]methyl (4-nitrosophenyl) carbonate;N-(3-methylbutan-2-yl)acetamide
SMILESCC.CC(=O)NC(C)C(C)C.O=CNCC(=O)Nc1ccc(COC(=O)Oc2ccc(N=O)cc2)cc1
InChIInChI=1S/C17H15N3O6.C7H15NO.C2H6/c21-11-18-9-16(22)19-13-3-1-12(2-4-13)10-25-17(23)26-15-7-5-14(20-24)6-8-15;1-5(2)6(3)8-7(4)9;1-2/h1-8,11H,9-10H2,(H,18,21)(H,19,22);5-6H,1-4H3,(H,8,9);1-2H3
InChIKeyAJAMDWHCJQXFIP-UHFFFAOYSA-N
XLogP4.68
TPSA152.26 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500516.60
LogP ≤ 54.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[(2-formamidoacetyl)amino]phenyl]methyl (4-nitrophenyl) carbonate;N-(3-methylbutan-2-yl)hex-5-ynamide;propylurea
CID 176959568
[4-[[2-[[2-(6-formamidohexanoylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 156509792
[4-[(2-formamidoacetyl)amino]phenyl]methyl N-(2-methylpropyl)carbamate
CID 170966798
[4-[[(2S)-5-(carbamoylamino)-2-[[(2S)-3-methyl-2-(methylamino)butanoyl]amino]pentanoyl]amino]phenyl]methyl (4-nitrosophenyl) carbonate
CID 87431525
[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
[4-[[2-(methylamino)acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 143845133
6-(2,5-dioxopyrrol-1-yl)-N-(3-methylbutan-2-yl)hexanamide;[4-[(2-formamidoacetyl)amino]phenyl]methyl acetate;propylurea
CID 144713686
[4-[[2-(3-methylbutanoylamino)acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 178144115
N-ethylethanamine;[4-[(2-formamidoacetyl)amino]phenyl]methyl 2-methylpropanoate;2-formamido-N-(1-phenylpropan-2-yl)acetamide
CID 171804766
[4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 142322329
[4-[[(2R,5S)-5-acetamido-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 157471698
2-formamido-N-[4-(methylamino)phenyl]acetamide
CID 178056431

Frequently Asked Questions

What is the IUPAC name of ethane;[4-[(2-formamidoacetyl)amino]phenyl]methyl (4-nitrosophenyl) carbonate;N-(3-methylbutan-2-yl)acetamide?
The IUPAC name of ethane;[4-[(2-formamidoacetyl)amino]phenyl]methyl (4-nitrosophenyl) carbonate;N-(3-methylbutan-2-yl)acetamide (CID 142322353) is ethane;[4-[(2-formamidoacetyl)amino]phenyl]methyl (4-nitrosophenyl) carbonate;N-(3-methylbutan-2-yl)acetamide.
What is the SMILES notation for ethane;[4-[(2-formamidoacetyl)amino]phenyl]methyl (4-nitrosophenyl) carbonate;N-(3-methylbutan-2-yl)acetamide?
The canonical SMILES for ethane;[4-[(2-formamidoacetyl)amino]phenyl]methyl (4-nitrosophenyl) carbonate;N-(3-methylbutan-2-yl)acetamide is CC.CC(=O)NC(C)C(C)C.O=CNCC(=O)Nc1ccc(COC(=O)Oc2ccc(N=O)cc2)cc1.
What is the InChIKey of ethane;[4-[(2-formamidoacetyl)amino]phenyl]methyl (4-nitrosophenyl) carbonate;N-(3-methylbutan-2-yl)acetamide?
The InChIKey is AJAMDWHCJQXFIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O6.C7H15NO.C2H6/c21-11-18-9-16(22)19-13-3-1-12(2-4-13)10-25-17(23)26-15-7-5-14(20-24)6-8-15;1-5(2)6(3)8-7(4)9;1-2/h1-8,11H,9-10H2,(H,18,21)(H,19,22);5-6H,1-4H3,(H,8,9);1-2H3.
What are the key properties of ethane;[4-[(2-formamidoacetyl)amino]phenyl]methyl (4-nitrosophenyl) carbonate;N-(3-methylbutan-2-yl)acetamide?
ethane;[4-[(2-formamidoacetyl)amino]phenyl]methyl (4-nitrosophenyl) carbonate;N-(3-methylbutan-2-yl)acetamide has a molecular weight of 516.60 g/mol, XLogP of 4.68, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[4-[(2-formamidoacetyl)amino]phenyl]methyl (4-nitrosophenyl) carbonate;N-(3-methylbutan-2-yl)acetamide is sourced from PubChem (CID 142322353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).