(4S)-4-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoate

C24H38N3O4- — CID 131747782

IUPAC(4S)-4-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoate
SMILESCC(C)(C)CC1CC(c2nnn([C@@H](CCC(=O)[O-])CC(=O)OC(C)(C)C)c2C2CC2)C1
InChIInChI=1S/C24H39N3O4/c1-23(2,3)14-15-11-17(12-15)21-22(16-7-8-16)27(26-25-21)18(9-10-19(28)29)13-20(30)31-24(4,5)6/h15-18H,7-14H2,1-6H3,(H,28,29)/p-1/t15?,17?,18-/m0/s1
InChIKeyBDYNZQFSGDBTMC-VJFUWPCTSA-M
MW432.59 g/mol
LogP3.89
Rot. Bonds9

About (4S)-4-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoate

(4S)-4-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoate (PubChem CID 131747782) has the molecular formula C24H38N3O4- and a molecular weight of 432.59 g/mol. Its IUPAC name is (4S)-4-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoate.

Molecular Properties

Compound Name(4S)-4-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoate
PubChem CID131747782
Molecular FormulaC24H38N3O4-
Molecular Weight432.59 g/mol
Exact Mass432.29
IUPAC Name(4S)-4-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoate
SMILESCC(C)(C)CC1CC(c2nnn([C@@H](CCC(=O)[O-])CC(=O)OC(C)(C)C)c2C2CC2)C1
InChIInChI=1S/C24H39N3O4/c1-23(2,3)14-15-11-17(12-15)21-22(16-7-8-16)27(26-25-21)18(9-10-19(28)29)13-20(30)31-24(4,5)6/h15-18H,7-14H2,1-6H3,(H,28,29)/p-1/t15?,17?,18-/m0/s1
InChIKeyBDYNZQFSGDBTMC-VJFUWPCTSA-M
XLogP3.89
TPSA97.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoate?
The IUPAC name of (4S)-4-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoate (CID 131747782) is (4S)-4-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoate.
What is the SMILES notation for (4S)-4-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoate?
The canonical SMILES for (4S)-4-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoate is CC(C)(C)CC1CC(c2nnn([C@@H](CCC(=O)[O-])CC(=O)OC(C)(C)C)c2C2CC2)C1.
What is the InChIKey of (4S)-4-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoate?
The InChIKey is BDYNZQFSGDBTMC-VJFUWPCTSA-M. The full InChI is InChI=1S/C24H39N3O4/c1-23(2,3)14-15-11-17(12-15)21-22(16-7-8-16)27(26-25-21)18(9-10-19(28)29)13-20(30)31-24(4,5)6/h15-18H,7-14H2,1-6H3,(H,28,29)/p-1/t15?,17?,18-/m0/s1.
What are the key properties of (4S)-4-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoate?
(4S)-4-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoate has a molecular weight of 432.59 g/mol, XLogP of 3.89, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoate is sourced from PubChem (CID 131747782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).