[3-(2,4-dimethylpentanoylamino)-5-[(2-ethyl-4-methylpentanoyl)amino]phenyl]methyl (4-nitrophenyl) carbonate

C29H39N3O7 — CID 155375409

IUPAC[3-(2,4-dimethylpentanoylamino)-5-[(2-ethyl-4-methylpentanoyl)amino]phenyl]methyl (4-nitrophenyl) carbonate
SMILESCCC(CC(C)C)C(=O)Nc1cc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc(NC(=O)C(C)CC(C)C)c1
InChIInChI=1S/C29H39N3O7/c1-7-22(13-19(4)5)28(34)31-24-15-21(14-23(16-24)30-27(33)20(6)12-18(2)3)17-38-29(35)39-26-10-8-25(9-11-26)32(36)37/h8-11,14-16,18-20,22H,7,12-13,17H2,1-6H3,(H,30,33)(H,31,34)
InChIKeyOPOFWNYHQTXTCL-UHFFFAOYSA-N
MW541.65 g/mol
LogP6.94
Rot. Bonds13

About [3-(2,4-dimethylpentanoylamino)-5-[(2-ethyl-4-methylpentanoyl)amino]phenyl]methyl (4-nitrophenyl) carbonate

[3-(2,4-dimethylpentanoylamino)-5-[(2-ethyl-4-methylpentanoyl)amino]phenyl]methyl (4-nitrophenyl) carbonate (PubChem CID 155375409) has the molecular formula C29H39N3O7 and a molecular weight of 541.65 g/mol. Its IUPAC name is [3-(2,4-dimethylpentanoylamino)-5-[(2-ethyl-4-methylpentanoyl)amino]phenyl]methyl (4-nitrophenyl) carbonate.

Molecular Properties

Compound Name[3-(2,4-dimethylpentanoylamino)-5-[(2-ethyl-4-methylpentanoyl)amino]phenyl]methyl (4-nitrophenyl) carbonate
PubChem CID155375409
Molecular FormulaC29H39N3O7
Molecular Weight541.65 g/mol
Exact Mass541.28
IUPAC Name[3-(2,4-dimethylpentanoylamino)-5-[(2-ethyl-4-methylpentanoyl)amino]phenyl]methyl (4-nitrophenyl) carbonate
SMILESCCC(CC(C)C)C(=O)Nc1cc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc(NC(=O)C(C)CC(C)C)c1
InChIInChI=1S/C29H39N3O7/c1-7-22(13-19(4)5)28(34)31-24-15-21(14-23(16-24)30-27(33)20(6)12-18(2)3)17-38-29(35)39-26-10-8-25(9-11-26)32(36)37/h8-11,14-16,18-20,22H,7,12-13,17H2,1-6H3,(H,30,33)(H,31,34)
InChIKeyOPOFWNYHQTXTCL-UHFFFAOYSA-N
XLogP6.94
TPSA136.87 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.65
LogP ≤ 56.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[4-[[(2S)-4-amino-2-methyl-4-oxobutanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 118546404
[4-[[(2R,5S)-5-acetamido-2,6-dimethyl-4-oxoheptanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 157471698
[3-[(4-nitrophenoxy)carbonyloxymethyl]phenyl]carbamic acid
CID 138585746
[4-[[2-(3-methylbutanoylamino)acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 178144115
[4-[[(2S,5S)-2-[2-(methylamino)-2-oxoethyl]-5-(2-methylpropanoylamino)-4-oxohexanoyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 158514363
2-ethyl-N-(4-nitrophenyl)butanamide
CID 2931276
[4-[[2-(methylamino)acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 143845133
[4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]amino]phenyl]methyl (4-nitrophenyl) carbonate
CID 142322329
[(2S)-butan-2-yl] (4-nitrophenyl) carbonate
CID 138719604
butan-2-yl (4-nitrophenyl) carbonate
CID 58378341
benzyl N-[(2S)-1-[[(2S)-4-methyl-1-(4-nitroanilino)-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 71381317
(3-chlorophenyl)methyl (4-nitrophenyl) carbonate
CID 22075943

Frequently Asked Questions

What is the IUPAC name of [3-(2,4-dimethylpentanoylamino)-5-[(2-ethyl-4-methylpentanoyl)amino]phenyl]methyl (4-nitrophenyl) carbonate?
The IUPAC name of [3-(2,4-dimethylpentanoylamino)-5-[(2-ethyl-4-methylpentanoyl)amino]phenyl]methyl (4-nitrophenyl) carbonate (CID 155375409) is [3-(2,4-dimethylpentanoylamino)-5-[(2-ethyl-4-methylpentanoyl)amino]phenyl]methyl (4-nitrophenyl) carbonate.
What is the SMILES notation for [3-(2,4-dimethylpentanoylamino)-5-[(2-ethyl-4-methylpentanoyl)amino]phenyl]methyl (4-nitrophenyl) carbonate?
The canonical SMILES for [3-(2,4-dimethylpentanoylamino)-5-[(2-ethyl-4-methylpentanoyl)amino]phenyl]methyl (4-nitrophenyl) carbonate is CCC(CC(C)C)C(=O)Nc1cc(COC(=O)Oc2ccc([N+](=O)[O-])cc2)cc(NC(=O)C(C)CC(C)C)c1.
What is the InChIKey of [3-(2,4-dimethylpentanoylamino)-5-[(2-ethyl-4-methylpentanoyl)amino]phenyl]methyl (4-nitrophenyl) carbonate?
The InChIKey is OPOFWNYHQTXTCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3O7/c1-7-22(13-19(4)5)28(34)31-24-15-21(14-23(16-24)30-27(33)20(6)12-18(2)3)17-38-29(35)39-26-10-8-25(9-11-26)32(36)37/h8-11,14-16,18-20,22H,7,12-13,17H2,1-6H3,(H,30,33)(H,31,34).
What are the key properties of [3-(2,4-dimethylpentanoylamino)-5-[(2-ethyl-4-methylpentanoyl)amino]phenyl]methyl (4-nitrophenyl) carbonate?
[3-(2,4-dimethylpentanoylamino)-5-[(2-ethyl-4-methylpentanoyl)amino]phenyl]methyl (4-nitrophenyl) carbonate has a molecular weight of 541.65 g/mol, XLogP of 6.94, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,4-dimethylpentanoylamino)-5-[(2-ethyl-4-methylpentanoyl)amino]phenyl]methyl (4-nitrophenyl) carbonate is sourced from PubChem (CID 155375409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).