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

C19H29N5O4 — CID 11269348

IUPAC2,4-dimethylpentan-3-yl N-[(3S)-1-[(4-cyano-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]ncc1C#N
InChIInChI=1S/C19H29N5O4/c1-6-7-8-14(22-19(27)28-16(11(2)3)12(4)5)15(25)18(26)23-17-13(9-20)10-21-24-17/h10-12,14,16H,6-8H2,1-5H3,(H,22,27)(H2,21,23,24,26)/t14-/m0/s1
InChIKeyFJUQPIPEPXJSEA-AWEZNQCLSA-N
MW391.47 g/mol
LogP2.75
Rot. Bonds10

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

2,4-dimethylpentan-3-yl N-[(3S)-1-[(4-cyano-1H-pyrazol-5-yl)amino]-1,2-dioxoheptan-3-yl]carbamate (PubChem CID 11269348) has the molecular formula C19H29N5O4 and a molecular weight of 391.47 g/mol. Its IUPAC name is 2,4-dimethylpentan-3-yl N-[(3S)-1-[(4-cyano-1H-pyrazol-5-yl)amino]-1,2-dioxoheptan-3-yl]carbamate.

Molecular Properties

Compound Name2,4-dimethylpentan-3-yl N-[(3S)-1-[(4-cyano-1H-pyrazol-5-yl)amino]-1,2-dioxoheptan-3-yl]carbamate
PubChem CID11269348
Molecular FormulaC19H29N5O4
Molecular Weight391.47 g/mol
Exact Mass391.22
IUPAC Name2,4-dimethylpentan-3-yl N-[(3S)-1-[(4-cyano-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]ncc1C#N
InChIInChI=1S/C19H29N5O4/c1-6-7-8-14(22-19(27)28-16(11(2)3)12(4)5)15(25)18(26)23-17-13(9-20)10-21-24-17/h10-12,14,16H,6-8H2,1-5H3,(H,22,27)(H2,21,23,24,26)/t14-/m0/s1
InChIKeyFJUQPIPEPXJSEA-AWEZNQCLSA-N
XLogP2.75
TPSA136.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.75
H-Bond Donors ≤ 53
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 2,4-dimethylpentan-3-yl N-[(3S)-1-[(4-cyano-1H-pyrazol-5-yl)amino]-1,2-dioxoheptan-3-yl]carbamate?
The IUPAC name of 2,4-dimethylpentan-3-yl N-[(3S)-1-[(4-cyano-1H-pyrazol-5-yl)amino]-1,2-dioxoheptan-3-yl]carbamate (CID 11269348) is 2,4-dimethylpentan-3-yl N-[(3S)-1-[(4-cyano-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-cyano-1H-pyrazol-5-yl)amino]-1,2-dioxoheptan-3-yl]carbamate?
The canonical SMILES for 2,4-dimethylpentan-3-yl N-[(3S)-1-[(4-cyano-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]ncc1C#N.
What is the InChIKey of 2,4-dimethylpentan-3-yl N-[(3S)-1-[(4-cyano-1H-pyrazol-5-yl)amino]-1,2-dioxoheptan-3-yl]carbamate?
The InChIKey is FJUQPIPEPXJSEA-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H29N5O4/c1-6-7-8-14(22-19(27)28-16(11(2)3)12(4)5)15(25)18(26)23-17-13(9-20)10-21-24-17/h10-12,14,16H,6-8H2,1-5H3,(H,22,27)(H2,21,23,24,26)/t14-/m0/s1.
What are the key properties of 2,4-dimethylpentan-3-yl N-[(3S)-1-[(4-cyano-1H-pyrazol-5-yl)amino]-1,2-dioxoheptan-3-yl]carbamate?
2,4-dimethylpentan-3-yl N-[(3S)-1-[(4-cyano-1H-pyrazol-5-yl)amino]-1,2-dioxoheptan-3-yl]carbamate has a molecular weight of 391.47 g/mol, XLogP of 2.75, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethylpentan-3-yl N-[(3S)-1-[(4-cyano-1H-pyrazol-5-yl)amino]-1,2-dioxoheptan-3-yl]carbamate is sourced from PubChem (CID 11269348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).