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

C33H37N5O4S — CID 130215169

IUPAC(5R)-3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCc1ccc(OCc2ccc(C(=O)N(C)Cc3nccn3C)cc2C)c(-c2csc(N3CC4CC[C@@H](C3)C4C(=O)O)n2)c1
InChIInChI=1S/C33H37N5O4S/c1-20-5-10-28(26(13-20)27-19-43-33(35-27)38-15-23-7-8-24(16-38)30(23)32(40)41)42-18-25-9-6-22(14-21(25)2)31(39)37(4)17-29-34-11-12-36(29)3/h5-6,9-14,19,23-24,30H,7-8,15-18H2,1-4H3,(H,40,41)/t23-,24?,30?/m0/s1
InChIKeyMEXAUZZZRMPXOA-YVEZCHAMSA-N
MW599.76 g/mol
LogP5.56
Rot. Bonds9

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

(5R)-3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (PubChem CID 130215169) has the molecular formula C33H37N5O4S and a molecular weight of 599.76 g/mol. Its IUPAC name is (5R)-3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid.

Molecular Properties

Compound Name(5R)-3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
PubChem CID130215169
Molecular FormulaC33H37N5O4S
Molecular Weight599.76 g/mol
Exact Mass599.26
IUPAC Name(5R)-3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid
SMILESCc1ccc(OCc2ccc(C(=O)N(C)Cc3nccn3C)cc2C)c(-c2csc(N3CC4CC[C@@H](C3)C4C(=O)O)n2)c1
InChIInChI=1S/C33H37N5O4S/c1-20-5-10-28(26(13-20)27-19-43-33(35-27)38-15-23-7-8-24(16-38)30(23)32(40)41)42-18-25-9-6-22(14-21(25)2)31(39)37(4)17-29-34-11-12-36(29)3/h5-6,9-14,19,23-24,30H,7-8,15-18H2,1-4H3,(H,40,41)/t23-,24?,30?/m0/s1
InChIKeyMEXAUZZZRMPXOA-YVEZCHAMSA-N
XLogP5.56
TPSA100.79 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.76
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (5R)-3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]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 (5R)-3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The IUPAC name of (5R)-3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid (CID 130215169) is (5R)-3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid.
What is the SMILES notation for (5R)-3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The canonical SMILES for (5R)-3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is Cc1ccc(OCc2ccc(C(=O)N(C)Cc3nccn3C)cc2C)c(-c2csc(N3CC4CC[C@@H](C3)C4C(=O)O)n2)c1.
What is the InChIKey of (5R)-3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
The InChIKey is MEXAUZZZRMPXOA-YVEZCHAMSA-N. The full InChI is InChI=1S/C33H37N5O4S/c1-20-5-10-28(26(13-20)27-19-43-33(35-27)38-15-23-7-8-24(16-38)30(23)32(40)41)42-18-25-9-6-22(14-21(25)2)31(39)37(4)17-29-34-11-12-36(29)3/h5-6,9-14,19,23-24,30H,7-8,15-18H2,1-4H3,(H,40,41)/t23-,24?,30?/m0/s1.
What are the key properties of (5R)-3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid?
(5R)-3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid has a molecular weight of 599.76 g/mol, XLogP of 5.56, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-3-[4-[5-methyl-2-[[2-methyl-4-[methyl-[(1-methylimidazol-2-yl)methyl]carbamoyl]phenyl]methoxy]phenyl]-1,3-thiazol-2-yl]-3-azabicyclo[3.2.1]octane-8-carboxylic acid is sourced from PubChem (CID 130215169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).