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

C20H32N4O4 — CID 11176831

IUPAC(1-ethylcyclohexyl)methyl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)OCC1(CC)CCCCC1)C(=O)C(=O)Nc1ccn[nH]1
InChIInChI=1S/C20H32N4O4/c1-3-5-9-15(17(25)18(26)23-16-10-13-21-24-16)22-19(27)28-14-20(4-2)11-7-6-8-12-20/h10,13,15H,3-9,11-12,14H2,1-2H3,(H,22,27)(H2,21,23,24,26)/t15-/m0/s1
InChIKeyJEMUFIKIXHBQGB-HNNXBMFYSA-N
MW392.50 g/mol
LogP3.56
Rot. Bonds10

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

(1-ethylcyclohexyl)methyl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate (PubChem CID 11176831) has the molecular formula C20H32N4O4 and a molecular weight of 392.50 g/mol. Its IUPAC name is (1-ethylcyclohexyl)methyl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate.

Molecular Properties

Compound Name(1-ethylcyclohexyl)methyl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate
PubChem CID11176831
Molecular FormulaC20H32N4O4
Molecular Weight392.50 g/mol
Exact Mass392.24
IUPAC Name(1-ethylcyclohexyl)methyl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)OCC1(CC)CCCCC1)C(=O)C(=O)Nc1ccn[nH]1
InChIInChI=1S/C20H32N4O4/c1-3-5-9-15(17(25)18(26)23-16-10-13-21-24-16)22-19(27)28-14-20(4-2)11-7-6-8-12-20/h10,13,15H,3-9,11-12,14H2,1-2H3,(H,22,27)(H2,21,23,24,26)/t15-/m0/s1
InChIKeyJEMUFIKIXHBQGB-HNNXBMFYSA-N
XLogP3.56
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 (1-ethylcyclohexyl)methyl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate?
The IUPAC name of (1-ethylcyclohexyl)methyl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate (CID 11176831) is (1-ethylcyclohexyl)methyl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate.
What is the SMILES notation for (1-ethylcyclohexyl)methyl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate?
The canonical SMILES for (1-ethylcyclohexyl)methyl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate is CCCC[C@H](NC(=O)OCC1(CC)CCCCC1)C(=O)C(=O)Nc1ccn[nH]1.
What is the InChIKey of (1-ethylcyclohexyl)methyl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate?
The InChIKey is JEMUFIKIXHBQGB-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H32N4O4/c1-3-5-9-15(17(25)18(26)23-16-10-13-21-24-16)22-19(27)28-14-20(4-2)11-7-6-8-12-20/h10,13,15H,3-9,11-12,14H2,1-2H3,(H,22,27)(H2,21,23,24,26)/t15-/m0/s1.
What are the key properties of (1-ethylcyclohexyl)methyl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate?
(1-ethylcyclohexyl)methyl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate has a molecular weight of 392.50 g/mol, XLogP of 3.56, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclohexyl)methyl N-[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]carbamate is sourced from PubChem (CID 11176831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).