(1R,5S)-3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[(3-methylimidazol-4-yl)methyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid

C34H39N5O4S — CID 130211662

IUPAC(1R,5S)-3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[(3-methylimidazol-4-yl)methyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid
SMILESCc1ccc(OCc2ccc(C(=O)N(C)Cc3cncn3C)cc2C)c(-c2csc(N3C[C@H]4CCC[C@@H](C3)C4C(=O)O)n2)c1
InChIInChI=1S/C34H39N5O4S/c1-21-8-11-30(43-18-26-10-9-23(13-22(26)2)32(40)37(3)17-27-14-35-20-38(27)4)28(12-21)29-19-44-34(36-29)39-15-24-6-5-7-25(16-39)31(24)33(41)42/h8-14,19-20,24-25,31H,5-7,15-18H2,1-4H3,(H,41,42)/t24-,25+,31?
InChIKeyQNBHEQZHIIHDPK-WORPZTHTSA-N
MW613.78 g/mol
LogP5.95
Rot. Bonds9

About (1R,5S)-3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[(3-methylimidazol-4-yl)methyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid

(1R,5S)-3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[(3-methylimidazol-4-yl)methyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid (PubChem CID 130211662) has the molecular formula C34H39N5O4S and a molecular weight of 613.78 g/mol. Its IUPAC name is (1R,5S)-3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[(3-methylimidazol-4-yl)methyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid.

Molecular Properties

Compound Name(1R,5S)-3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[(3-methylimidazol-4-yl)methyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid
PubChem CID130211662
Molecular FormulaC34H39N5O4S
Molecular Weight613.78 g/mol
Exact Mass613.27
IUPAC Name(1R,5S)-3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[(3-methylimidazol-4-yl)methyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid
SMILESCc1ccc(OCc2ccc(C(=O)N(C)Cc3cncn3C)cc2C)c(-c2csc(N3C[C@H]4CCC[C@@H](C3)C4C(=O)O)n2)c1
InChIInChI=1S/C34H39N5O4S/c1-21-8-11-30(43-18-26-10-9-23(13-22(26)2)32(40)37(3)17-27-14-35-20-38(27)4)28(12-21)29-19-44-34(36-29)39-15-24-6-5-7-25(16-39)31(24)33(41)42/h8-14,19-20,24-25,31H,5-7,15-18H2,1-4H3,(H,41,42)/t24-,25+,31?
InChIKeyQNBHEQZHIIHDPK-WORPZTHTSA-N
XLogP5.95
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.78
LogP ≤ 55.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (1R,5S)-3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[(3-methylimidazol-4-yl)methyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[(3-methylimidazol-4-yl)methyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid?
The IUPAC name of (1R,5S)-3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[(3-methylimidazol-4-yl)methyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid (CID 130211662) is (1R,5S)-3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[(3-methylimidazol-4-yl)methyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid.
What is the SMILES notation for (1R,5S)-3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[(3-methylimidazol-4-yl)methyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid?
The canonical SMILES for (1R,5S)-3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[(3-methylimidazol-4-yl)methyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid is Cc1ccc(OCc2ccc(C(=O)N(C)Cc3cncn3C)cc2C)c(-c2csc(N3C[C@H]4CCC[C@@H](C3)C4C(=O)O)n2)c1.
What is the InChIKey of (1R,5S)-3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[(3-methylimidazol-4-yl)methyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid?
The InChIKey is QNBHEQZHIIHDPK-WORPZTHTSA-N. The full InChI is InChI=1S/C34H39N5O4S/c1-21-8-11-30(43-18-26-10-9-23(13-22(26)2)32(40)37(3)17-27-14-35-20-38(27)4)28(12-21)29-19-44-34(36-29)39-15-24-6-5-7-25(16-39)31(24)33(41)42/h8-14,19-20,24-25,31H,5-7,15-18H2,1-4H3,(H,41,42)/t24-,25+,31?.
What are the key properties of (1R,5S)-3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[(3-methylimidazol-4-yl)methyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid?
(1R,5S)-3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[(3-methylimidazol-4-yl)methyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid has a molecular weight of 613.78 g/mol, XLogP of 5.95, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[(3-methylimidazol-4-yl)methyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.3.1]nonane-9-carboxylic acid is sourced from PubChem (CID 130211662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).