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

C25H34N4O4 — CID 11190260

IUPAC(1-ethylcyclobutyl)methyl N-[(3S)-1-[(2-benzylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)OCC1(CC)CCC1)C(=O)C(=O)Nc1ccnn1Cc1ccccc1
InChIInChI=1S/C25H34N4O4/c1-3-5-12-20(27-24(32)33-18-25(4-2)14-9-15-25)22(30)23(31)28-21-13-16-26-29(21)17-19-10-7-6-8-11-19/h6-8,10-11,13,16,20H,3-5,9,12,14-15,17-18H2,1-2H3,(H,27,32)(H,28,31)/t20-/m0/s1
InChIKeyZQVHOVZOPYZPRP-FQEVSTJZSA-N
MW454.57 g/mol
LogP4.30
Rot. Bonds12

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

(1-ethylcyclobutyl)methyl N-[(3S)-1-[(2-benzylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate (PubChem CID 11190260) has the molecular formula C25H34N4O4 and a molecular weight of 454.57 g/mol. Its IUPAC name is (1-ethylcyclobutyl)methyl N-[(3S)-1-[(2-benzylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate.

Molecular Properties

Compound Name(1-ethylcyclobutyl)methyl N-[(3S)-1-[(2-benzylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate
PubChem CID11190260
Molecular FormulaC25H34N4O4
Molecular Weight454.57 g/mol
Exact Mass454.26
IUPAC Name(1-ethylcyclobutyl)methyl N-[(3S)-1-[(2-benzylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)OCC1(CC)CCC1)C(=O)C(=O)Nc1ccnn1Cc1ccccc1
InChIInChI=1S/C25H34N4O4/c1-3-5-12-20(27-24(32)33-18-25(4-2)14-9-15-25)22(30)23(31)28-21-13-16-26-29(21)17-19-10-7-6-8-11-19/h6-8,10-11,13,16,20H,3-5,9,12,14-15,17-18H2,1-2H3,(H,27,32)(H,28,31)/t20-/m0/s1
InChIKeyZQVHOVZOPYZPRP-FQEVSTJZSA-N
XLogP4.30
TPSA102.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.57
LogP ≤ 54.30
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-benzylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate?
The IUPAC name of (1-ethylcyclobutyl)methyl N-[(3S)-1-[(2-benzylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate (CID 11190260) is (1-ethylcyclobutyl)methyl N-[(3S)-1-[(2-benzylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate.
What is the SMILES notation for (1-ethylcyclobutyl)methyl N-[(3S)-1-[(2-benzylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate?
The canonical SMILES for (1-ethylcyclobutyl)methyl N-[(3S)-1-[(2-benzylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate is CCCC[C@H](NC(=O)OCC1(CC)CCC1)C(=O)C(=O)Nc1ccnn1Cc1ccccc1.
What is the InChIKey of (1-ethylcyclobutyl)methyl N-[(3S)-1-[(2-benzylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate?
The InChIKey is ZQVHOVZOPYZPRP-FQEVSTJZSA-N. The full InChI is InChI=1S/C25H34N4O4/c1-3-5-12-20(27-24(32)33-18-25(4-2)14-9-15-25)22(30)23(31)28-21-13-16-26-29(21)17-19-10-7-6-8-11-19/h6-8,10-11,13,16,20H,3-5,9,12,14-15,17-18H2,1-2H3,(H,27,32)(H,28,31)/t20-/m0/s1.
What are the key properties of (1-ethylcyclobutyl)methyl N-[(3S)-1-[(2-benzylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate?
(1-ethylcyclobutyl)methyl N-[(3S)-1-[(2-benzylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate has a molecular weight of 454.57 g/mol, XLogP of 4.30, 12 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-benzylpyrazol-3-yl)amino]-1,2-dioxoheptan-3-yl]carbamate is sourced from PubChem (CID 11190260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).