2,4-dimethylpentan-3-yl N-[(3S)-1-[(4-bromo-1H-pyrazol-5-yl)amino]-1,2-dioxoheptan-3-yl]carbamate

C18H29BrN4O4 — CID 11453603

IUPAC2,4-dimethylpentan-3-yl N-[(3S)-1-[(4-bromo-1H-pyrazol-5-yl)amino]-1,2-dioxoheptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1[nH]ncc1Br
InChIInChI=1S/C18H29BrN4O4/c1-6-7-8-13(21-18(26)27-15(10(2)3)11(4)5)14(24)17(25)22-16-12(19)9-20-23-16/h9-11,13,15H,6-8H2,1-5H3,(H,21,26)(H2,20,22,23,25)/t13-/m0/s1
InChIKeyRQWBXZAZFXTBER-ZDUSSCGKSA-N
MW445.36 g/mol
LogP3.65
Rot. Bonds10

About 2,4-dimethylpentan-3-yl N-[(3S)-1-[(4-bromo-1H-pyrazol-5-yl)amino]-1,2-dioxoheptan-3-yl]carbamate

2,4-dimethylpentan-3-yl N-[(3S)-1-[(4-bromo-1H-pyrazol-5-yl)amino]-1,2-dioxoheptan-3-yl]carbamate (PubChem CID 11453603) has the molecular formula C18H29BrN4O4 and a molecular weight of 445.36 g/mol. Its IUPAC name is 2,4-dimethylpentan-3-yl N-[(3S)-1-[(4-bromo-1H-pyrazol-5-yl)amino]-1,2-dioxoheptan-3-yl]carbamate.

Molecular Properties

Compound Name2,4-dimethylpentan-3-yl N-[(3S)-1-[(4-bromo-1H-pyrazol-5-yl)amino]-1,2-dioxoheptan-3-yl]carbamate
PubChem CID11453603
Molecular FormulaC18H29BrN4O4
Molecular Weight445.36 g/mol
Exact Mass444.14
IUPAC Name2,4-dimethylpentan-3-yl N-[(3S)-1-[(4-bromo-1H-pyrazol-5-yl)amino]-1,2-dioxoheptan-3-yl]carbamate
SMILESCCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1[nH]ncc1Br
InChIInChI=1S/C18H29BrN4O4/c1-6-7-8-13(21-18(26)27-15(10(2)3)11(4)5)14(24)17(25)22-16-12(19)9-20-23-16/h9-11,13,15H,6-8H2,1-5H3,(H,21,26)(H2,20,22,23,25)/t13-/m0/s1
InChIKeyRQWBXZAZFXTBER-ZDUSSCGKSA-N
XLogP3.65
TPSA113.18 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.36
LogP ≤ 53.65
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 2,4-dimethylpentan-3-yl N-[(3S)-1-[(4-bromo-1H-pyrazol-5-yl)amino]-1,2-dioxoheptan-3-yl]carbamate?
The IUPAC name of 2,4-dimethylpentan-3-yl N-[(3S)-1-[(4-bromo-1H-pyrazol-5-yl)amino]-1,2-dioxoheptan-3-yl]carbamate (CID 11453603) is 2,4-dimethylpentan-3-yl N-[(3S)-1-[(4-bromo-1H-pyrazol-5-yl)amino]-1,2-dioxoheptan-3-yl]carbamate.
What is the SMILES notation for 2,4-dimethylpentan-3-yl N-[(3S)-1-[(4-bromo-1H-pyrazol-5-yl)amino]-1,2-dioxoheptan-3-yl]carbamate?
The canonical SMILES for 2,4-dimethylpentan-3-yl N-[(3S)-1-[(4-bromo-1H-pyrazol-5-yl)amino]-1,2-dioxoheptan-3-yl]carbamate is CCCC[C@H](NC(=O)OC(C(C)C)C(C)C)C(=O)C(=O)Nc1[nH]ncc1Br.
What is the InChIKey of 2,4-dimethylpentan-3-yl N-[(3S)-1-[(4-bromo-1H-pyrazol-5-yl)amino]-1,2-dioxoheptan-3-yl]carbamate?
The InChIKey is RQWBXZAZFXTBER-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H29BrN4O4/c1-6-7-8-13(21-18(26)27-15(10(2)3)11(4)5)14(24)17(25)22-16-12(19)9-20-23-16/h9-11,13,15H,6-8H2,1-5H3,(H,21,26)(H2,20,22,23,25)/t13-/m0/s1.
What are the key properties of 2,4-dimethylpentan-3-yl N-[(3S)-1-[(4-bromo-1H-pyrazol-5-yl)amino]-1,2-dioxoheptan-3-yl]carbamate?
2,4-dimethylpentan-3-yl N-[(3S)-1-[(4-bromo-1H-pyrazol-5-yl)amino]-1,2-dioxoheptan-3-yl]carbamate has a molecular weight of 445.36 g/mol, XLogP of 3.65, 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-[(4-bromo-1H-pyrazol-5-yl)amino]-1,2-dioxoheptan-3-yl]carbamate is sourced from PubChem (CID 11453603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).