1-O-tert-butyl 6-O-methyl (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioate;(3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-methoxy-6-oxohexanoic acid

C46H74N6O8 — CID 158151396

IUPAC1-O-tert-butyl 6-O-methyl (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioate;(3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-methoxy-6-oxohexanoic acid
SMILESCOC(=O)CC[C@@H](CC(=O)O)n1nnc(C2CC(CC(C)(C)C)C2)c1C1CC1.COC(=O)CC[C@@H](CC(=O)OC(C)(C)C)n1nnc(C2CC(CC(C)(C)C)C2)c1C1CC1
InChIInChI=1S/C25H41N3O4.C21H33N3O4/c1-24(2,3)15-16-12-18(13-16)22-23(17-8-9-17)28(27-26-22)19(10-11-20(29)31-7)14-21(30)32-25(4,5)6;1-21(2,3)12-13-9-15(10-13)19-20(14-5-6-14)24(23-22-19)16(11-17(25)26)7-8-18(27)28-4/h16-19H,8-15H2,1-7H3;13-16H,5-12H2,1-4H3,(H,25,26)/t16?,18?,19-;13?,15?,16-/m00/s1
InChIKeyFVDPTXLQZCMOOY-KUFQLSQCSA-N
MW839.13 g/mol
LogP9.37
Rot. Bonds18

About 1-O-tert-butyl 6-O-methyl (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioate;(3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-methoxy-6-oxohexanoic acid

1-O-tert-butyl 6-O-methyl (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioate;(3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-methoxy-6-oxohexanoic acid (PubChem CID 158151396) has the molecular formula C46H74N6O8 and a molecular weight of 839.13 g/mol. Its IUPAC name is 1-O-tert-butyl 6-O-methyl (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioate;(3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-methoxy-6-oxohexanoic acid.

Molecular Properties

Compound Name1-O-tert-butyl 6-O-methyl (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioate;(3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-methoxy-6-oxohexanoic acid
PubChem CID158151396
Molecular FormulaC46H74N6O8
Molecular Weight839.13 g/mol
Exact Mass838.56
IUPAC Name1-O-tert-butyl 6-O-methyl (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioate;(3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-methoxy-6-oxohexanoic acid
SMILESCOC(=O)CC[C@@H](CC(=O)O)n1nnc(C2CC(CC(C)(C)C)C2)c1C1CC1.COC(=O)CC[C@@H](CC(=O)OC(C)(C)C)n1nnc(C2CC(CC(C)(C)C)C2)c1C1CC1
InChIInChI=1S/C25H41N3O4.C21H33N3O4/c1-24(2,3)15-16-12-18(13-16)22-23(17-8-9-17)28(27-26-22)19(10-11-20(29)31-7)14-21(30)32-25(4,5)6;1-21(2,3)12-13-9-15(10-13)19-20(14-5-6-14)24(23-22-19)16(11-17(25)26)7-8-18(27)28-4/h16-19H,8-15H2,1-7H3;13-16H,5-12H2,1-4H3,(H,25,26)/t16?,18?,19-;13?,15?,16-/m00/s1
InChIKeyFVDPTXLQZCMOOY-KUFQLSQCSA-N
XLogP9.37
TPSA177.62 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500839.13
LogP ≤ 59.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze 1-O-tert-butyl 6-O-methyl (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioate;(3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-methoxy-6-oxohexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioic acid
CID 121333626
4-[5-cyclopropyl-1-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-4-yl]-4-iodobutanoic acid
CID 134173388
tert-butyl 3-[5-cyclopropyl-1-[3-(2-methylpropyl)cyclobutyl]triazol-4-yl]-5-methoxypentanoate
CID 71127316
tert-butyl (3S)-3-[5-cyclopropyl-1-[3-(2,2,3-trimethylbutyl)cyclobutyl]triazol-4-yl]-6-phenylmethoxyhexanoate
CID 121340340
2-[(4-methoxy-4-oxobutanoyl)amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoic acid
CID 58996824
(2S)-5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-[[(2S)-5-oxopyrrolidine-2-carbonyl]amino]pentanoic acid
CID 71407874
6-[(2-methylpropan-2-yl)oxy]-6-oxo-4-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]hexanoic acid
CID 102596552
1-O-tert-butyl 7-O-methyl (3R)-3-hydroxyheptanedioate
CID 10879405
methyl 6-(2-chloro-4-methylanilino)-4-[4-cyclopropyl-5-[3-(2,2-dimethylpropyl)cyclobutyl]-1,2-oxazol-3-yl]-6-oxohexanoate
CID 71114721
2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)-5-methoxy-5-oxopentanoic acid
CID 103551568
5-O-tert-butyl 1-O-methyl (3R)-3-(2-methylpropyl)pentanedioate
CID 86625413
4-methoxycarbonyl-6-[(2-methylpropan-2-yl)oxy]-6-oxohexanoic acid
CID 86594384

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 6-O-methyl (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioate;(3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-methoxy-6-oxohexanoic acid?
The IUPAC name of 1-O-tert-butyl 6-O-methyl (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioate;(3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-methoxy-6-oxohexanoic acid (CID 158151396) is 1-O-tert-butyl 6-O-methyl (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioate;(3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-methoxy-6-oxohexanoic acid.
What is the SMILES notation for 1-O-tert-butyl 6-O-methyl (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioate;(3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-methoxy-6-oxohexanoic acid?
The canonical SMILES for 1-O-tert-butyl 6-O-methyl (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioate;(3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-methoxy-6-oxohexanoic acid is COC(=O)CC[C@@H](CC(=O)O)n1nnc(C2CC(CC(C)(C)C)C2)c1C1CC1.COC(=O)CC[C@@H](CC(=O)OC(C)(C)C)n1nnc(C2CC(CC(C)(C)C)C2)c1C1CC1.
What is the InChIKey of 1-O-tert-butyl 6-O-methyl (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioate;(3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-methoxy-6-oxohexanoic acid?
The InChIKey is FVDPTXLQZCMOOY-KUFQLSQCSA-N. The full InChI is InChI=1S/C25H41N3O4.C21H33N3O4/c1-24(2,3)15-16-12-18(13-16)22-23(17-8-9-17)28(27-26-22)19(10-11-20(29)31-7)14-21(30)32-25(4,5)6;1-21(2,3)12-13-9-15(10-13)19-20(14-5-6-14)24(23-22-19)16(11-17(25)26)7-8-18(27)28-4/h16-19H,8-15H2,1-7H3;13-16H,5-12H2,1-4H3,(H,25,26)/t16?,18?,19-;13?,15?,16-/m00/s1.
What are the key properties of 1-O-tert-butyl 6-O-methyl (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioate;(3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-methoxy-6-oxohexanoic acid?
1-O-tert-butyl 6-O-methyl (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioate;(3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-methoxy-6-oxohexanoic acid has a molecular weight of 839.13 g/mol, XLogP of 9.37, 18 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 6-O-methyl (3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]hexanedioate;(3S)-3-[5-cyclopropyl-4-[3-(2,2-dimethylpropyl)cyclobutyl]triazol-1-yl]-6-methoxy-6-oxohexanoic acid is sourced from PubChem (CID 158151396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).