ethyl 5-[[(3S)-3-(2,4-dimethylpentan-3-yloxycarbonylamino)-2-oxoheptanoyl]amino]-1H-pyrazole-4-carboxylate

C21H34N4O6 — CID 11201464

IUPACethyl 5-[[(3S)-3-(2,4-dimethylpentan-3-yloxycarbonylamino)-2-oxoheptanoyl]amino]-1H-pyrazole-4-carboxylate
SMILESCCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1[nH]ncc1C(=O)OCC
InChIInChI=1S/C21H34N4O6/c1-7-9-10-15(23-21(29)31-17(12(3)4)13(5)6)16(26)19(27)24-18-14(11-22-25-18)20(28)30-8-2/h11-13,15,17H,7-10H2,1-6H3,(H,23,29)(H2,22,24,25,27)/t15-/m0/s1
InChIKeyWJDGWVSEUIRGAL-HNNXBMFYSA-N
MW438.53 g/mol
LogP3.06
Rot. Bonds12

About ethyl 5-[[(3S)-3-(2,4-dimethylpentan-3-yloxycarbonylamino)-2-oxoheptanoyl]amino]-1H-pyrazole-4-carboxylate

ethyl 5-[[(3S)-3-(2,4-dimethylpentan-3-yloxycarbonylamino)-2-oxoheptanoyl]amino]-1H-pyrazole-4-carboxylate (PubChem CID 11201464) has the molecular formula C21H34N4O6 and a molecular weight of 438.53 g/mol. Its IUPAC name is ethyl 5-[[(3S)-3-(2,4-dimethylpentan-3-yloxycarbonylamino)-2-oxoheptanoyl]amino]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(3S)-3-(2,4-dimethylpentan-3-yloxycarbonylamino)-2-oxoheptanoyl]amino]-1H-pyrazole-4-carboxylate
PubChem CID11201464
Molecular FormulaC21H34N4O6
Molecular Weight438.53 g/mol
Exact Mass438.25
IUPAC Nameethyl 5-[[(3S)-3-(2,4-dimethylpentan-3-yloxycarbonylamino)-2-oxoheptanoyl]amino]-1H-pyrazole-4-carboxylate
SMILESCCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1[nH]ncc1C(=O)OCC
InChIInChI=1S/C21H34N4O6/c1-7-9-10-15(23-21(29)31-17(12(3)4)13(5)6)16(26)19(27)24-18-14(11-22-25-18)20(28)30-8-2/h11-13,15,17H,7-10H2,1-6H3,(H,23,29)(H2,22,24,25,27)/t15-/m0/s1
InChIKeyWJDGWVSEUIRGAL-HNNXBMFYSA-N
XLogP3.06
TPSA139.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.53
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate
CID 10316842
2,4-dimethylpentan-3-yl N-[(3S)-1-[(4-methyl-1H-pyrazol-5-yl)amino]-1,2-dioxoheptan-3-yl]carbamate
CID 11222736
2,4-dimethylpentan-3-yl N-[(3S)-1-[(4-cyano-1H-pyrazol-5-yl)amino]-1,2-dioxoheptan-3-yl]carbamate
CID 11269348
2,4-dimethylpentan-3-yl N-[(3S)-1-[(4-bromo-1H-pyrazol-5-yl)amino]-1,2-dioxoheptan-3-yl]carbamate
CID 11453603
ethyl 5-[propan-2-yl-[4-(trifluoromethyl)cyclohexanecarbonyl]amino]-1H-pyrazole-4-carboxylate
CID 71198645
ethyl 5-[(4-methylcyclohexanecarbonyl)-(oxan-4-yl)amino]-1H-pyrazole-4-carboxylate
CID 58924568
ethyl 5-[(4-methylcyclohexanecarbonyl)-propan-2-ylamino]-1H-pyrazole-4-carboxylate
CID 58924605
ethyl 5-[cyclohexanecarbonyl(propan-2-yl)amino]-1H-pyrazole-4-carboxylate
CID 69398527
ethyl 5-[cyclopentyl-(4-methylcyclohexanecarbonyl)amino]-1H-pyrazole-4-carboxylate
CID 69416137
ethyl 5-[cyclohexanecarbonyl(oxan-4-yl)amino]-1H-pyrazole-4-carboxylate
CID 71181518
ethyl 5-[ethyl-(4-methylcyclohexanecarbonyl)amino]-1H-pyrazole-4-carboxylate
CID 71198481
ethane;ethyl 5-[(1-propan-2-ylpiperidine-4-carbonyl)amino]-1H-pyrazole-4-carboxylate
CID 142105050

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(3S)-3-(2,4-dimethylpentan-3-yloxycarbonylamino)-2-oxoheptanoyl]amino]-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[[(3S)-3-(2,4-dimethylpentan-3-yloxycarbonylamino)-2-oxoheptanoyl]amino]-1H-pyrazole-4-carboxylate (CID 11201464) is ethyl 5-[[(3S)-3-(2,4-dimethylpentan-3-yloxycarbonylamino)-2-oxoheptanoyl]amino]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[[(3S)-3-(2,4-dimethylpentan-3-yloxycarbonylamino)-2-oxoheptanoyl]amino]-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[[(3S)-3-(2,4-dimethylpentan-3-yloxycarbonylamino)-2-oxoheptanoyl]amino]-1H-pyrazole-4-carboxylate is CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1[nH]ncc1C(=O)OCC.
What is the InChIKey of ethyl 5-[[(3S)-3-(2,4-dimethylpentan-3-yloxycarbonylamino)-2-oxoheptanoyl]amino]-1H-pyrazole-4-carboxylate?
The InChIKey is WJDGWVSEUIRGAL-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H34N4O6/c1-7-9-10-15(23-21(29)31-17(12(3)4)13(5)6)16(26)19(27)24-18-14(11-22-25-18)20(28)30-8-2/h11-13,15,17H,7-10H2,1-6H3,(H,23,29)(H2,22,24,25,27)/t15-/m0/s1.
What are the key properties of ethyl 5-[[(3S)-3-(2,4-dimethylpentan-3-yloxycarbonylamino)-2-oxoheptanoyl]amino]-1H-pyrazole-4-carboxylate?
ethyl 5-[[(3S)-3-(2,4-dimethylpentan-3-yloxycarbonylamino)-2-oxoheptanoyl]amino]-1H-pyrazole-4-carboxylate has a molecular weight of 438.53 g/mol, XLogP of 3.06, 12 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(3S)-3-(2,4-dimethylpentan-3-yloxycarbonylamino)-2-oxoheptanoyl]amino]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 11201464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).