(1R,2R,5R)-3-[4-[2-[[2,4-dimethyl-3-[2-[methyl(oxan-4-yl)amino]ethyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid

C34H43N3O4S — CID 146351090

IUPAC(1R,2R,5R)-3-[4-[2-[[2,4-dimethyl-3-[2-[methyl(oxan-4-yl)amino]ethyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCc1ccc(OCc2ccc(C)c(CCN(C)C3CCOCC3)c2C)c(-c2csc(N3C[C@@H]4C[C@]4(C(=O)O)[C@H]3C)n2)c1
InChIInChI=1S/C34H43N3O4S/c1-21-6-9-31(29(16-21)30-20-42-33(35-30)37-18-26-17-34(26,24(37)4)32(38)39)41-19-25-8-7-22(2)28(23(25)3)10-13-36(5)27-11-14-40-15-12-27/h6-9,16,20,24,26-27H,10-15,17-19H2,1-5H3,(H,38,39)/t24-,26+,34+/m1/s1
InChIKeyIQYZBLMBNHKPGG-MKVOKRHUSA-N
MW589.80 g/mol
LogP6.27
Rot. Bonds10

About (1R,2R,5R)-3-[4-[2-[[2,4-dimethyl-3-[2-[methyl(oxan-4-yl)amino]ethyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid

(1R,2R,5R)-3-[4-[2-[[2,4-dimethyl-3-[2-[methyl(oxan-4-yl)amino]ethyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (PubChem CID 146351090) has the molecular formula C34H43N3O4S and a molecular weight of 589.80 g/mol. Its IUPAC name is (1R,2R,5R)-3-[4-[2-[[2,4-dimethyl-3-[2-[methyl(oxan-4-yl)amino]ethyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,5R)-3-[4-[2-[[2,4-dimethyl-3-[2-[methyl(oxan-4-yl)amino]ethyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
PubChem CID146351090
Molecular FormulaC34H43N3O4S
Molecular Weight589.80 g/mol
Exact Mass589.30
IUPAC Name(1R,2R,5R)-3-[4-[2-[[2,4-dimethyl-3-[2-[methyl(oxan-4-yl)amino]ethyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid
SMILESCc1ccc(OCc2ccc(C)c(CCN(C)C3CCOCC3)c2C)c(-c2csc(N3C[C@@H]4C[C@]4(C(=O)O)[C@H]3C)n2)c1
InChIInChI=1S/C34H43N3O4S/c1-21-6-9-31(29(16-21)30-20-42-33(35-30)37-18-26-17-34(26,24(37)4)32(38)39)41-19-25-8-7-22(2)28(23(25)3)10-13-36(5)27-11-14-40-15-12-27/h6-9,16,20,24,26-27H,10-15,17-19H2,1-5H3,(H,38,39)/t24-,26+,34+/m1/s1
InChIKeyIQYZBLMBNHKPGG-MKVOKRHUSA-N
XLogP6.27
TPSA75.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.80
LogP ≤ 56.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (1R,2R,5R)-3-[4-[2-[[2,4-dimethyl-3-[2-[methyl(oxan-4-yl)amino]ethyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5R)-3-[4-[2-[[2,4-dimethyl-3-[2-[methyl(oxan-4-yl)amino]ethyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The IUPAC name of (1R,2R,5R)-3-[4-[2-[[2,4-dimethyl-3-[2-[methyl(oxan-4-yl)amino]ethyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid (CID 146351090) is (1R,2R,5R)-3-[4-[2-[[2,4-dimethyl-3-[2-[methyl(oxan-4-yl)amino]ethyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid.
What is the SMILES notation for (1R,2R,5R)-3-[4-[2-[[2,4-dimethyl-3-[2-[methyl(oxan-4-yl)amino]ethyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The canonical SMILES for (1R,2R,5R)-3-[4-[2-[[2,4-dimethyl-3-[2-[methyl(oxan-4-yl)amino]ethyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is Cc1ccc(OCc2ccc(C)c(CCN(C)C3CCOCC3)c2C)c(-c2csc(N3C[C@@H]4C[C@]4(C(=O)O)[C@H]3C)n2)c1.
What is the InChIKey of (1R,2R,5R)-3-[4-[2-[[2,4-dimethyl-3-[2-[methyl(oxan-4-yl)amino]ethyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
The InChIKey is IQYZBLMBNHKPGG-MKVOKRHUSA-N. The full InChI is InChI=1S/C34H43N3O4S/c1-21-6-9-31(29(16-21)30-20-42-33(35-30)37-18-26-17-34(26,24(37)4)32(38)39)41-19-25-8-7-22(2)28(23(25)3)10-13-36(5)27-11-14-40-15-12-27/h6-9,16,20,24,26-27H,10-15,17-19H2,1-5H3,(H,38,39)/t24-,26+,34+/m1/s1.
What are the key properties of (1R,2R,5R)-3-[4-[2-[[2,4-dimethyl-3-[2-[methyl(oxan-4-yl)amino]ethyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid?
(1R,2R,5R)-3-[4-[2-[[2,4-dimethyl-3-[2-[methyl(oxan-4-yl)amino]ethyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid has a molecular weight of 589.80 g/mol, XLogP of 6.27, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5R)-3-[4-[2-[[2,4-dimethyl-3-[2-[methyl(oxan-4-yl)amino]ethyl]phenyl]methoxy]-5-methylphenyl]-1,3-thiazol-2-yl]-2-methyl-3-azabicyclo[3.1.0]hexane-1-carboxylic acid is sourced from PubChem (CID 146351090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).