(2S)-2-[[7-cyclohexyl-6-(2-methylidenebutyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]propanoic acid;ethane;hexane;2-methylbut-2-ene

C34H58N4O3 — CID 142837907

IUPAC(2S)-2-[[7-cyclohexyl-6-(2-methylidenebutyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]propanoic acid;ethane;hexane;2-methylbut-2-ene
SMILESC=C(CC)Cc1cnc2c(C(=O)N[C@@H](C)C(=O)O)cnn2c1C1CCCCC1.CC.CC=C(C)C.CCCCCC
InChIInChI=1S/C21H28N4O3.C6H14.C5H10.C2H6/c1-4-13(2)10-16-11-22-19-17(20(26)24-14(3)21(27)28)12-23-25(19)18(16)15-8-6-5-7-9-15;1-3-5-6-4-2;1-4-5(2)3;1-2/h11-12,14-15H,2,4-10H2,1,3H3,(H,24,26)(H,27,28);3-6H2,1-2H3;4H,1-3H3;1-2H3/t14-;;;/m0.../s1
InChIKeyVCCNUCIFMIFIIZ-ZSOSHZMMSA-N
MW570.86 g/mol
LogP9.07
Rot. Bonds10

About (2S)-2-[[7-cyclohexyl-6-(2-methylidenebutyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]propanoic acid;ethane;hexane;2-methylbut-2-ene

(2S)-2-[[7-cyclohexyl-6-(2-methylidenebutyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]propanoic acid;ethane;hexane;2-methylbut-2-ene (PubChem CID 142837907) has the molecular formula C34H58N4O3 and a molecular weight of 570.86 g/mol. Its IUPAC name is (2S)-2-[[7-cyclohexyl-6-(2-methylidenebutyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]propanoic acid;ethane;hexane;2-methylbut-2-ene.

Molecular Properties

Compound Name(2S)-2-[[7-cyclohexyl-6-(2-methylidenebutyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]propanoic acid;ethane;hexane;2-methylbut-2-ene
PubChem CID142837907
Molecular FormulaC34H58N4O3
Molecular Weight570.86 g/mol
Exact Mass570.45
IUPAC Name(2S)-2-[[7-cyclohexyl-6-(2-methylidenebutyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]propanoic acid;ethane;hexane;2-methylbut-2-ene
SMILESC=C(CC)Cc1cnc2c(C(=O)N[C@@H](C)C(=O)O)cnn2c1C1CCCCC1.CC.CC=C(C)C.CCCCCC
InChIInChI=1S/C21H28N4O3.C6H14.C5H10.C2H6/c1-4-13(2)10-16-11-22-19-17(20(26)24-14(3)21(27)28)12-23-25(19)18(16)15-8-6-5-7-9-15;1-3-5-6-4-2;1-4-5(2)3;1-2/h11-12,14-15H,2,4-10H2,1,3H3,(H,24,26)(H,27,28);3-6H2,1-2H3;4H,1-3H3;1-2H3/t14-;;;/m0.../s1
InChIKeyVCCNUCIFMIFIIZ-ZSOSHZMMSA-N
XLogP9.07
TPSA96.59 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.86
LogP ≤ 59.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (2S)-2-[[7-cyclohexyl-6-(2-methylidenebutyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]propanoic acid;ethane;hexane;2-methylbut-2-ene with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[7-cyclohexyl-6-(2-methylidenebutyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]propanoic acid;ethane;hexane;2-methylbut-2-ene?
The IUPAC name of (2S)-2-[[7-cyclohexyl-6-(2-methylidenebutyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]propanoic acid;ethane;hexane;2-methylbut-2-ene (CID 142837907) is (2S)-2-[[7-cyclohexyl-6-(2-methylidenebutyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]propanoic acid;ethane;hexane;2-methylbut-2-ene.
What is the SMILES notation for (2S)-2-[[7-cyclohexyl-6-(2-methylidenebutyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]propanoic acid;ethane;hexane;2-methylbut-2-ene?
The canonical SMILES for (2S)-2-[[7-cyclohexyl-6-(2-methylidenebutyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]propanoic acid;ethane;hexane;2-methylbut-2-ene is C=C(CC)Cc1cnc2c(C(=O)N[C@@H](C)C(=O)O)cnn2c1C1CCCCC1.CC.CC=C(C)C.CCCCCC.
What is the InChIKey of (2S)-2-[[7-cyclohexyl-6-(2-methylidenebutyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]propanoic acid;ethane;hexane;2-methylbut-2-ene?
The InChIKey is VCCNUCIFMIFIIZ-ZSOSHZMMSA-N. The full InChI is InChI=1S/C21H28N4O3.C6H14.C5H10.C2H6/c1-4-13(2)10-16-11-22-19-17(20(26)24-14(3)21(27)28)12-23-25(19)18(16)15-8-6-5-7-9-15;1-3-5-6-4-2;1-4-5(2)3;1-2/h11-12,14-15H,2,4-10H2,1,3H3,(H,24,26)(H,27,28);3-6H2,1-2H3;4H,1-3H3;1-2H3/t14-;;;/m0.../s1.
What are the key properties of (2S)-2-[[7-cyclohexyl-6-(2-methylidenebutyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]propanoic acid;ethane;hexane;2-methylbut-2-ene?
(2S)-2-[[7-cyclohexyl-6-(2-methylidenebutyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]propanoic acid;ethane;hexane;2-methylbut-2-ene has a molecular weight of 570.86 g/mol, XLogP of 9.07, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[7-cyclohexyl-6-(2-methylidenebutyl)pyrazolo[1,5-a]pyrimidine-3-carbonyl]amino]propanoic acid;ethane;hexane;2-methylbut-2-ene is sourced from PubChem (CID 142837907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).