2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate

C18H30N4O4 — CID 10316842

IUPAC2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccn[nH]1
InChIInChI=1S/C18H30N4O4/c1-6-7-8-13(15(23)17(24)21-14-9-10-19-22-14)20-18(25)26-16(11(2)3)12(4)5/h9-13,16H,6-8H2,1-5H3,(H,20,25)(H2,19,21,22,24)/t13-/m0/s1
InChIKeyHFIFVZJSVOBZSV-ZDUSSCGKSA-N
MW366.46 g/mol
LogP2.88
Rot. Bonds10

About 2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate

2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate (PubChem CID 10316842) has the molecular formula C18H30N4O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is 2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate.

Molecular Properties

Compound Name2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate
PubChem CID10316842
Molecular FormulaC18H30N4O4
Molecular Weight366.46 g/mol
Exact Mass366.23
IUPAC Name2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccn[nH]1
InChIInChI=1S/C18H30N4O4/c1-6-7-8-13(15(23)17(24)21-14-9-10-19-22-14)20-18(25)26-16(11(2)3)12(4)5/h9-13,16H,6-8H2,1-5H3,(H,20,25)(H2,19,21,22,24)/t13-/m0/s1
InChIKeyHFIFVZJSVOBZSV-ZDUSSCGKSA-N
XLogP2.88
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(5-methyl-1H-pyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate
CID 11164895
2,4-dimethylpentan-3-yl N-[(3S)-1-[(1-methylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate
CID 11211199
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
(1-ethylcyclobutyl)methyl N-[(3S)-1-[[2-(3,3-dimethylbutyl)pyrazol-3-yl]amino]-1,2-dioxoheptan-3-yl]carbamate
CID 11155113
(1-ethylcyclobutyl)methyl N-[(3S)-1,2-dioxo-1-[(2-propan-2-ylpyrazol-3-yl)amino]heptan-3-yl]carbamate
CID 11165672
[1-(1H-Pyrazol-3-ylaminooxalyl)-pentyl]-carbamic acid 1-ethyl-cyclohexylmethyl ester
CID 11176831
2,4-dimethylpentan-3-yl N-[(3S)-1-[[2-(2-methylpropyl)pyrazol-3-yl]amino]-1,2-dioxoheptan-3-yl]carbamate
CID 11201021
3-[(S)-3-(1-Isopropyl-2-methyl-propoxycarbonylamino)-2-oxo-heptanoylamino]-1H-pyrazole-4-carboxylic acid ethyl ester
CID 11201464
(1-ethylcyclobutyl)methyl N-[(3S)-1-[[2-(cyclopropylmethyl)pyrazol-3-yl]amino]-1,2-dioxoheptan-3-yl]carbamate
CID 11235460
2,4-dimethylpentan-3-yl N-[(3S)-1-[(2-methylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate
CID 11269005

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate?
The IUPAC name of 2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate (CID 10316842) is 2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate.
What is the SMILES notation for 2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate?
The canonical SMILES for 2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate is CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1ccn[nH]1.
What is the InChIKey of 2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate?
The InChIKey is HFIFVZJSVOBZSV-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H30N4O4/c1-6-7-8-13(15(23)17(24)21-14-9-10-19-22-14)20-18(25)26-16(11(2)3)12(4)5/h9-13,16H,6-8H2,1-5H3,(H,20,25)(H2,19,21,22,24)/t13-/m0/s1.
What are the key properties of 2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate?
2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate has a molecular weight of 366.46 g/mol, XLogP of 2.88, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpentan-3-yl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate is sourced from PubChem (CID 10316842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).