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

C24H39N3O4 — CID 121340191

IUPAC(4S)-4-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
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)/t15?,17?,18-/m0/s1
InChIKeyBDYNZQFSGDBTMC-VJFUWPCTSA-N
MW433.59 g/mol
LogP5.22
Rot. Bonds9

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

(4S)-4-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid (PubChem CID 121340191) has the molecular formula C24H39N3O4 and a molecular weight of 433.59 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-oxohexanoic acid.

Molecular Properties

Compound Name(4S)-4-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
PubChem CID121340191
Molecular FormulaC24H39N3O4
Molecular Weight433.59 g/mol
Exact Mass433.29
IUPAC Name(4S)-4-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
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)/t15?,17?,18-/m0/s1
InChIKeyBDYNZQFSGDBTMC-VJFUWPCTSA-N
XLogP5.22
TPSA94.31 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.59
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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-oxohexanoic acid?
The IUPAC name of (4S)-4-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid (CID 121340191) is (4S)-4-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid.
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-oxohexanoic acid?
The canonical SMILES for (4S)-4-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid 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-oxohexanoic acid?
The InChIKey is BDYNZQFSGDBTMC-VJFUWPCTSA-N. 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)/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-oxohexanoic acid?
(4S)-4-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid has a molecular weight of 433.59 g/mol, XLogP of 5.22, 9 rotatable bonds, 1 hydrogen bond donors, and 6 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-oxohexanoic acid is sourced from PubChem (CID 121340191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).