(3S)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-5-(1,3-thiazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C28H30N2O6S — CID 146505346

IUPAC(3S)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-5-(1,3-thiazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOc1ccc2c(c1OCc1cncs1)C[C@@H](C(=O)O)N(C(=O)[C@H](OC1CCCC1)c1ccccc1)C2
InChIInChI=1S/C28H30N2O6S/c1-34-24-12-11-19-15-30(23(28(32)33)13-22(19)26(24)35-16-21-14-29-17-37-21)27(31)25(18-7-3-2-4-8-18)36-20-9-5-6-10-20/h2-4,7-8,11-12,14,17,20,23,25H,5-6,9-10,13,15-16H2,1H3,(H,32,33)/t23-,25+/m0/s1
InChIKeyOPLXIHPCTNAJTQ-UKILVPOCSA-N
MW522.62 g/mol
LogP4.77
Rot. Bonds9

About (3S)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-5-(1,3-thiazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-5-(1,3-thiazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 146505346) has the molecular formula C28H30N2O6S and a molecular weight of 522.62 g/mol. Its IUPAC name is (3S)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-5-(1,3-thiazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-5-(1,3-thiazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID146505346
Molecular FormulaC28H30N2O6S
Molecular Weight522.62 g/mol
Exact Mass522.18
IUPAC Name(3S)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-5-(1,3-thiazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCOc1ccc2c(c1OCc1cncs1)C[C@@H](C(=O)O)N(C(=O)[C@H](OC1CCCC1)c1ccccc1)C2
InChIInChI=1S/C28H30N2O6S/c1-34-24-12-11-19-15-30(23(28(32)33)13-22(19)26(24)35-16-21-14-29-17-37-21)27(31)25(18-7-3-2-4-8-18)36-20-9-5-6-10-20/h2-4,7-8,11-12,14,17,20,23,25H,5-6,9-10,13,15-16H2,1H3,(H,32,33)/t23-,25+/m0/s1
InChIKeyOPLXIHPCTNAJTQ-UKILVPOCSA-N
XLogP4.77
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.62
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (3S)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-5-(1,3-thiazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-5-(1,3-thiazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-5-(1,3-thiazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 146505346) is (3S)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-5-(1,3-thiazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-5-(1,3-thiazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-5-(1,3-thiazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is COc1ccc2c(c1OCc1cncs1)C[C@@H](C(=O)O)N(C(=O)[C@H](OC1CCCC1)c1ccccc1)C2.
What is the InChIKey of (3S)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-5-(1,3-thiazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is OPLXIHPCTNAJTQ-UKILVPOCSA-N. The full InChI is InChI=1S/C28H30N2O6S/c1-34-24-12-11-19-15-30(23(28(32)33)13-22(19)26(24)35-16-21-14-29-17-37-21)27(31)25(18-7-3-2-4-8-18)36-20-9-5-6-10-20/h2-4,7-8,11-12,14,17,20,23,25H,5-6,9-10,13,15-16H2,1H3,(H,32,33)/t23-,25+/m0/s1.
What are the key properties of (3S)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-5-(1,3-thiazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-5-(1,3-thiazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 522.62 g/mol, XLogP of 4.77, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[(2R)-2-cyclopentyloxy-2-phenylacetyl]-6-methoxy-5-(1,3-thiazol-5-ylmethoxy)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 146505346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).