2,4-dimethylpentan-3-yl N-[(3S)-1-[[2-(2-methylpropyl)pyrazol-3-yl]amino]-1,2-dioxoheptan-3-yl]carbamate

C22H38N4O4 — CID 11201021

IUPAC2,4-dimethylpentan-3-yl N-[(3S)-1-[[2-(2-methylpropyl)pyrazol-3-yl]amino]-1,2-dioxoheptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccnn1CC(C)C
InChIInChI=1S/C22H38N4O4/c1-8-9-10-17(24-22(29)30-20(15(4)5)16(6)7)19(27)21(28)25-18-11-12-23-26(18)13-14(2)3/h11-12,14-17,20H,8-10,13H2,1-7H3,(H,24,29)(H,25,28)/t17-/m0/s1
InChIKeyKKQUPLHXYMAZOT-KRWDZBQOSA-N
MW422.57 g/mol
LogP4.01
Rot. Bonds12

About 2,4-dimethylpentan-3-yl N-[(3S)-1-[[2-(2-methylpropyl)pyrazol-3-yl]amino]-1,2-dioxoheptan-3-yl]carbamate

2,4-dimethylpentan-3-yl N-[(3S)-1-[[2-(2-methylpropyl)pyrazol-3-yl]amino]-1,2-dioxoheptan-3-yl]carbamate (PubChem CID 11201021) has the molecular formula C22H38N4O4 and a molecular weight of 422.57 g/mol. Its IUPAC name is 2,4-dimethylpentan-3-yl N-[(3S)-1-[[2-(2-methylpropyl)pyrazol-3-yl]amino]-1,2-dioxoheptan-3-yl]carbamate.

Molecular Properties

Compound Name2,4-dimethylpentan-3-yl N-[(3S)-1-[[2-(2-methylpropyl)pyrazol-3-yl]amino]-1,2-dioxoheptan-3-yl]carbamate
PubChem CID11201021
Molecular FormulaC22H38N4O4
Molecular Weight422.57 g/mol
Exact Mass422.29
IUPAC Name2,4-dimethylpentan-3-yl N-[(3S)-1-[[2-(2-methylpropyl)pyrazol-3-yl]amino]-1,2-dioxoheptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccnn1CC(C)C
InChIInChI=1S/C22H38N4O4/c1-8-9-10-17(24-22(29)30-20(15(4)5)16(6)7)19(27)21(28)25-18-11-12-23-26(18)13-14(2)3/h11-12,14-17,20H,8-10,13H2,1-7H3,(H,24,29)(H,25,28)/t17-/m0/s1
InChIKeyKKQUPLHXYMAZOT-KRWDZBQOSA-N
XLogP4.01
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.57
LogP ≤ 54.01
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-(2-methylpropyl)pyrazol-3-yl]amino]-1,2-dioxoheptan-3-yl]carbamate?
The IUPAC name of 2,4-dimethylpentan-3-yl N-[(3S)-1-[[2-(2-methylpropyl)pyrazol-3-yl]amino]-1,2-dioxoheptan-3-yl]carbamate (CID 11201021) is 2,4-dimethylpentan-3-yl N-[(3S)-1-[[2-(2-methylpropyl)pyrazol-3-yl]amino]-1,2-dioxoheptan-3-yl]carbamate.
What is the SMILES notation for 2,4-dimethylpentan-3-yl N-[(3S)-1-[[2-(2-methylpropyl)pyrazol-3-yl]amino]-1,2-dioxoheptan-3-yl]carbamate?
The canonical SMILES for 2,4-dimethylpentan-3-yl N-[(3S)-1-[[2-(2-methylpropyl)pyrazol-3-yl]amino]-1,2-dioxoheptan-3-yl]carbamate is CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccnn1CC(C)C.
What is the InChIKey of 2,4-dimethylpentan-3-yl N-[(3S)-1-[[2-(2-methylpropyl)pyrazol-3-yl]amino]-1,2-dioxoheptan-3-yl]carbamate?
The InChIKey is KKQUPLHXYMAZOT-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H38N4O4/c1-8-9-10-17(24-22(29)30-20(15(4)5)16(6)7)19(27)21(28)25-18-11-12-23-26(18)13-14(2)3/h11-12,14-17,20H,8-10,13H2,1-7H3,(H,24,29)(H,25,28)/t17-/m0/s1.
What are the key properties of 2,4-dimethylpentan-3-yl N-[(3S)-1-[[2-(2-methylpropyl)pyrazol-3-yl]amino]-1,2-dioxoheptan-3-yl]carbamate?
2,4-dimethylpentan-3-yl N-[(3S)-1-[[2-(2-methylpropyl)pyrazol-3-yl]amino]-1,2-dioxoheptan-3-yl]carbamate has a molecular weight of 422.57 g/mol, XLogP of 4.01, 12 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-(2-methylpropyl)pyrazol-3-yl]amino]-1,2-dioxoheptan-3-yl]carbamate is sourced from PubChem (CID 11201021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).