(1-ethylcyclobutyl)methyl N-[(3S)-1-[(2-cyclohexylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate

C24H38N4O4 — CID 11362838

IUPAC(1-ethylcyclobutyl)methyl N-[(3S)-1-[(2-cyclohexylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)OCC1(CC)CCC1)C(=O)C(=O)Nc1ccnn1C1CCCCC1
InChIInChI=1S/C24H38N4O4/c1-3-5-12-19(26-23(31)32-17-24(4-2)14-9-15-24)21(29)22(30)27-20-13-16-25-28(20)18-10-7-6-8-11-18/h13,16,18-19H,3-12,14-15,17H2,1-2H3,(H,26,31)(H,27,30)/t19-/m0/s1
InChIKeyPIPOPSUIBZIJSL-IBGZPJMESA-N
MW446.59 g/mol
LogP4.76
Rot. Bonds11

About (1-ethylcyclobutyl)methyl N-[(3S)-1-[(2-cyclohexylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate

(1-ethylcyclobutyl)methyl N-[(3S)-1-[(2-cyclohexylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate (PubChem CID 11362838) has the molecular formula C24H38N4O4 and a molecular weight of 446.59 g/mol. Its IUPAC name is (1-ethylcyclobutyl)methyl N-[(3S)-1-[(2-cyclohexylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate.

Molecular Properties

Compound Name(1-ethylcyclobutyl)methyl N-[(3S)-1-[(2-cyclohexylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate
PubChem CID11362838
Molecular FormulaC24H38N4O4
Molecular Weight446.59 g/mol
Exact Mass446.29
IUPAC Name(1-ethylcyclobutyl)methyl N-[(3S)-1-[(2-cyclohexylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)OCC1(CC)CCC1)C(=O)C(=O)Nc1ccnn1C1CCCCC1
InChIInChI=1S/C24H38N4O4/c1-3-5-12-19(26-23(31)32-17-24(4-2)14-9-15-24)21(29)22(30)27-20-13-16-25-28(20)18-10-7-6-8-11-18/h13,16,18-19H,3-12,14-15,17H2,1-2H3,(H,26,31)(H,27,30)/t19-/m0/s1
InChIKeyPIPOPSUIBZIJSL-IBGZPJMESA-N
XLogP4.76
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 54.76
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 (1-ethylcyclobutyl)methyl N-[(3S)-1-[(2-cyclohexylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate?
The IUPAC name of (1-ethylcyclobutyl)methyl N-[(3S)-1-[(2-cyclohexylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate (CID 11362838) is (1-ethylcyclobutyl)methyl N-[(3S)-1-[(2-cyclohexylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate.
What is the SMILES notation for (1-ethylcyclobutyl)methyl N-[(3S)-1-[(2-cyclohexylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate?
The canonical SMILES for (1-ethylcyclobutyl)methyl N-[(3S)-1-[(2-cyclohexylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate is CCCC[C@H](NC(=O)OCC1(CC)CCC1)C(=O)C(=O)Nc1ccnn1C1CCCCC1.
What is the InChIKey of (1-ethylcyclobutyl)methyl N-[(3S)-1-[(2-cyclohexylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate?
The InChIKey is PIPOPSUIBZIJSL-IBGZPJMESA-N. The full InChI is InChI=1S/C24H38N4O4/c1-3-5-12-19(26-23(31)32-17-24(4-2)14-9-15-24)21(29)22(30)27-20-13-16-25-28(20)18-10-7-6-8-11-18/h13,16,18-19H,3-12,14-15,17H2,1-2H3,(H,26,31)(H,27,30)/t19-/m0/s1.
What are the key properties of (1-ethylcyclobutyl)methyl N-[(3S)-1-[(2-cyclohexylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate?
(1-ethylcyclobutyl)methyl N-[(3S)-1-[(2-cyclohexylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate has a molecular weight of 446.59 g/mol, XLogP of 4.76, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethylcyclobutyl)methyl N-[(3S)-1-[(2-cyclohexylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate is sourced from PubChem (CID 11362838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).