(1S,5R)-3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid

C31H36N4O5S — CID 71264775

IUPAC(1S,5R)-3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCNC(=O)CN(C)C(=O)c1ccc(COc2ccc(C)cc2-c2csc(N3C[C@H]4CC[C@@H](C3)C4C(=O)O)n2)c(C)c1
InChIInChI=1S/C31H36N4O5S/c1-18-5-10-26(40-16-23-9-6-20(12-19(23)2)29(37)34(4)15-27(36)32-3)24(11-18)25-17-41-31(33-25)35-13-21-7-8-22(14-35)28(21)30(38)39/h5-6,9-12,17,21-22,28H,7-8,13-16H2,1-4H3,(H,32,36)(H,38,39)/t21-,22+,28?
InChIKeyUVXOLOZAQXDKAN-UXCHGGSFSA-N
MW576.72 g/mol
LogP4.37
Rot. Bonds9

About (1S,5R)-3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid

(1S,5R)-3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 71264775) has the molecular formula C31H36N4O5S and a molecular weight of 576.72 g/mol. Its IUPAC name is (1S,5R)-3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name(1S,5R)-3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID71264775
Molecular FormulaC31H36N4O5S
Molecular Weight576.72 g/mol
Exact Mass576.24
IUPAC Name(1S,5R)-3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCNC(=O)CN(C)C(=O)c1ccc(COc2ccc(C)cc2-c2csc(N3C[C@H]4CC[C@@H](C3)C4C(=O)O)n2)c(C)c1
InChIInChI=1S/C31H36N4O5S/c1-18-5-10-26(40-16-23-9-6-20(12-19(23)2)29(37)34(4)15-27(36)32-3)24(11-18)25-17-41-31(33-25)35-13-21-7-8-22(14-35)28(21)30(38)39/h5-6,9-12,17,21-22,28H,7-8,13-16H2,1-4H3,(H,32,36)(H,38,39)/t21-,22+,28?
InChIKeyUVXOLOZAQXDKAN-UXCHGGSFSA-N
XLogP4.37
TPSA112.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500576.72
LogP ≤ 54.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (1S,5R)-3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of (1S,5R)-3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 71264775) is (1S,5R)-3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for (1S,5R)-3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for (1S,5R)-3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is CNC(=O)CN(C)C(=O)c1ccc(COc2ccc(C)cc2-c2csc(N3C[C@H]4CC[C@@H](C3)C4C(=O)O)n2)c(C)c1.
What is the InChIKey of (1S,5R)-3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is UVXOLOZAQXDKAN-UXCHGGSFSA-N. The full InChI is InChI=1S/C31H36N4O5S/c1-18-5-10-26(40-16-23-9-6-20(12-19(23)2)29(37)34(4)15-27(36)32-3)24(11-18)25-17-41-31(33-25)35-13-21-7-8-22(14-35)28(21)30(38)39/h5-6,9-12,17,21-22,28H,7-8,13-16H2,1-4H3,(H,32,36)(H,38,39)/t21-,22+,28?.
What are the key properties of (1S,5R)-3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
(1S,5R)-3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 576.72 g/mol, XLogP of 4.37, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[2-(methylamino)-2-oxoethyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 71264775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).