(3S)-2-[[(2R)-2-benzyl-3-ethoxy-3-oxopropyl]-ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C25H30N2O5 — CID 70088406

IUPAC(3S)-2-[[(2R)-2-benzyl-3-ethoxy-3-oxopropyl]-ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCOC(=O)[C@H](Cc1ccccc1)CN(CC)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C25H30N2O5/c1-3-26(16-21(24(30)32-4-2)14-18-10-6-5-7-11-18)25(31)27-17-20-13-9-8-12-19(20)15-22(27)23(28)29/h5-13,21-22H,3-4,14-17H2,1-2H3,(H,28,29)/t21-,22+/m1/s1
InChIKeyIWXROSVTGWZZGR-YADHBBJMSA-N
MW438.52 g/mol
LogP3.36
Rot. Bonds8

About (3S)-2-[[(2R)-2-benzyl-3-ethoxy-3-oxopropyl]-ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[[(2R)-2-benzyl-3-ethoxy-3-oxopropyl]-ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 70088406) has the molecular formula C25H30N2O5 and a molecular weight of 438.52 g/mol. Its IUPAC name is (3S)-2-[[(2R)-2-benzyl-3-ethoxy-3-oxopropyl]-ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[[(2R)-2-benzyl-3-ethoxy-3-oxopropyl]-ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID70088406
Molecular FormulaC25H30N2O5
Molecular Weight438.52 g/mol
Exact Mass438.22
IUPAC Name(3S)-2-[[(2R)-2-benzyl-3-ethoxy-3-oxopropyl]-ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCOC(=O)[C@H](Cc1ccccc1)CN(CC)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C25H30N2O5/c1-3-26(16-21(24(30)32-4-2)14-18-10-6-5-7-11-18)25(31)27-17-20-13-9-8-12-19(20)15-22(27)23(28)29/h5-13,21-22H,3-4,14-17H2,1-2H3,(H,28,29)/t21-,22+/m1/s1
InChIKeyIWXROSVTGWZZGR-YADHBBJMSA-N
XLogP3.36
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.52
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-[[(2R)-2-benzyl-3-ethoxy-3-oxopropyl]-ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[[(2R)-2-benzyl-3-ethoxy-3-oxopropyl]-ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 70088406) is (3S)-2-[[(2R)-2-benzyl-3-ethoxy-3-oxopropyl]-ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[[(2R)-2-benzyl-3-ethoxy-3-oxopropyl]-ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[[(2R)-2-benzyl-3-ethoxy-3-oxopropyl]-ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CCOC(=O)[C@H](Cc1ccccc1)CN(CC)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-[[(2R)-2-benzyl-3-ethoxy-3-oxopropyl]-ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is IWXROSVTGWZZGR-YADHBBJMSA-N. The full InChI is InChI=1S/C25H30N2O5/c1-3-26(16-21(24(30)32-4-2)14-18-10-6-5-7-11-18)25(31)27-17-20-13-9-8-12-19(20)15-22(27)23(28)29/h5-13,21-22H,3-4,14-17H2,1-2H3,(H,28,29)/t21-,22+/m1/s1.
What are the key properties of (3S)-2-[[(2R)-2-benzyl-3-ethoxy-3-oxopropyl]-ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[[(2R)-2-benzyl-3-ethoxy-3-oxopropyl]-ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 438.52 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[[(2R)-2-benzyl-3-ethoxy-3-oxopropyl]-ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 70088406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).