2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-[(2-phenylpyrazol-3-yl)amino]heptan-3-yl]carbamate

C24H34N4O4 — CID 11247725

IUPAC2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-[(2-phenylpyrazol-3-yl)amino]heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccnn1-c1ccccc1
InChIInChI=1S/C24H34N4O4/c1-6-7-13-19(26-24(31)32-22(16(2)3)17(4)5)21(29)23(30)27-20-14-15-25-28(20)18-11-9-8-10-12-18/h8-12,14-17,19,22H,6-7,13H2,1-5H3,(H,26,31)(H,27,30)/t19-/m0/s1
InChIKeyHXFUJOKOASMZRU-IBGZPJMESA-N
MW442.56 g/mol
LogP4.35
Rot. Bonds11

About 2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-[(2-phenylpyrazol-3-yl)amino]heptan-3-yl]carbamate

2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-[(2-phenylpyrazol-3-yl)amino]heptan-3-yl]carbamate (PubChem CID 11247725) has the molecular formula C24H34N4O4 and a molecular weight of 442.56 g/mol. Its IUPAC name is 2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-[(2-phenylpyrazol-3-yl)amino]heptan-3-yl]carbamate.

Molecular Properties

Compound Name2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-[(2-phenylpyrazol-3-yl)amino]heptan-3-yl]carbamate
PubChem CID11247725
Molecular FormulaC24H34N4O4
Molecular Weight442.56 g/mol
Exact Mass442.26
IUPAC Name2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-[(2-phenylpyrazol-3-yl)amino]heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccnn1-c1ccccc1
InChIInChI=1S/C24H34N4O4/c1-6-7-13-19(26-24(31)32-22(16(2)3)17(4)5)21(29)23(30)27-20-14-15-25-28(20)18-11-9-8-10-12-18/h8-12,14-17,19,22H,6-7,13H2,1-5H3,(H,26,31)(H,27,30)/t19-/m0/s1
InChIKeyHXFUJOKOASMZRU-IBGZPJMESA-N
XLogP4.35
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.56
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-[(2-phenylpyrazol-3-yl)amino]heptan-3-yl]carbamate?
The IUPAC name of 2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-[(2-phenylpyrazol-3-yl)amino]heptan-3-yl]carbamate (CID 11247725) is 2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-[(2-phenylpyrazol-3-yl)amino]heptan-3-yl]carbamate.
What is the SMILES notation for 2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-[(2-phenylpyrazol-3-yl)amino]heptan-3-yl]carbamate?
The canonical SMILES for 2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-[(2-phenylpyrazol-3-yl)amino]heptan-3-yl]carbamate is CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccnn1-c1ccccc1.
What is the InChIKey of 2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-[(2-phenylpyrazol-3-yl)amino]heptan-3-yl]carbamate?
The InChIKey is HXFUJOKOASMZRU-IBGZPJMESA-N. The full InChI is InChI=1S/C24H34N4O4/c1-6-7-13-19(26-24(31)32-22(16(2)3)17(4)5)21(29)23(30)27-20-14-15-25-28(20)18-11-9-8-10-12-18/h8-12,14-17,19,22H,6-7,13H2,1-5H3,(H,26,31)(H,27,30)/t19-/m0/s1.
What are the key properties of 2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-[(2-phenylpyrazol-3-yl)amino]heptan-3-yl]carbamate?
2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-[(2-phenylpyrazol-3-yl)amino]heptan-3-yl]carbamate has a molecular weight of 442.56 g/mol, XLogP of 4.35, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-[(2-phenylpyrazol-3-yl)amino]heptan-3-yl]carbamate is sourced from PubChem (CID 11247725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).