(3S)-2-[[(2S)-2-ethoxycarbonyl-4-phenylbutyl]-(2-phenylethyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

C32H36N2O5 — CID 70090890

IUPAC(3S)-2-[[(2S)-2-ethoxycarbonyl-4-phenylbutyl]-(2-phenylethyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCOC(=O)[C@@H](CCc1ccccc1)CN(CCc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C32H36N2O5/c1-2-39-31(37)28(18-17-24-11-5-3-6-12-24)22-33(20-19-25-13-7-4-8-14-25)32(38)34-23-27-16-10-9-15-26(27)21-29(34)30(35)36/h3-16,28-29H,2,17-23H2,1H3,(H,35,36)/t28-,29-/m0/s1
InChIKeySRQXNRNGTFNTOD-VMPREFPWSA-N
MW528.65 g/mol
LogP4.97
Rot. Bonds11

About (3S)-2-[[(2S)-2-ethoxycarbonyl-4-phenylbutyl]-(2-phenylethyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid

(3S)-2-[[(2S)-2-ethoxycarbonyl-4-phenylbutyl]-(2-phenylethyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 70090890) has the molecular formula C32H36N2O5 and a molecular weight of 528.65 g/mol. Its IUPAC name is (3S)-2-[[(2S)-2-ethoxycarbonyl-4-phenylbutyl]-(2-phenylethyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[[(2S)-2-ethoxycarbonyl-4-phenylbutyl]-(2-phenylethyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID70090890
Molecular FormulaC32H36N2O5
Molecular Weight528.65 g/mol
Exact Mass528.26
IUPAC Name(3S)-2-[[(2S)-2-ethoxycarbonyl-4-phenylbutyl]-(2-phenylethyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCOC(=O)[C@@H](CCc1ccccc1)CN(CCc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O
InChIInChI=1S/C32H36N2O5/c1-2-39-31(37)28(18-17-24-11-5-3-6-12-24)22-33(20-19-25-13-7-4-8-14-25)32(38)34-23-27-16-10-9-15-26(27)21-29(34)30(35)36/h3-16,28-29H,2,17-23H2,1H3,(H,35,36)/t28-,29-/m0/s1
InChIKeySRQXNRNGTFNTOD-VMPREFPWSA-N
XLogP4.97
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.65
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-2-[[(2S)-2-ethoxycarbonyl-4-phenylbutyl]-propan-2-ylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 13145843
(3S)-2-[[(2R)-2-benzyl-3-ethoxy-3-oxopropyl]-ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 70088406
(3S)-2-[[(2S)-2-carboxy-4-phenylbutyl]-propan-2-ylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 13145846
(3R)-2-[(2S)-2-[[(2R)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 51387704
sodium;(3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid;hydride
CID 173149694
magnesium;carbonic acid;bis((3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid);hydride
CID 173133305
ethyl (2S)-1-[(2-ethoxycarbonyl-4-phenylbutyl)-ethylcarbamoyl]pyrrolidine-2-carboxylate
CID 54121581
(3S)-2-[methyl(propyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895767
ethyl (3S)-2-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 171042224
2-[ethyl-(3-methoxy-3-oxopropyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 13191503
1-[butyl-(2-carboxy-4-phenylbutyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 71322423
2-[ethyl(propan-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61196578

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[[(2S)-2-ethoxycarbonyl-4-phenylbutyl]-(2-phenylethyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[[(2S)-2-ethoxycarbonyl-4-phenylbutyl]-(2-phenylethyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 70090890) is (3S)-2-[[(2S)-2-ethoxycarbonyl-4-phenylbutyl]-(2-phenylethyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[[(2S)-2-ethoxycarbonyl-4-phenylbutyl]-(2-phenylethyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[[(2S)-2-ethoxycarbonyl-4-phenylbutyl]-(2-phenylethyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CCOC(=O)[C@@H](CCc1ccccc1)CN(CCc1ccccc1)C(=O)N1Cc2ccccc2C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-[[(2S)-2-ethoxycarbonyl-4-phenylbutyl]-(2-phenylethyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is SRQXNRNGTFNTOD-VMPREFPWSA-N. The full InChI is InChI=1S/C32H36N2O5/c1-2-39-31(37)28(18-17-24-11-5-3-6-12-24)22-33(20-19-25-13-7-4-8-14-25)32(38)34-23-27-16-10-9-15-26(27)21-29(34)30(35)36/h3-16,28-29H,2,17-23H2,1H3,(H,35,36)/t28-,29-/m0/s1.
What are the key properties of (3S)-2-[[(2S)-2-ethoxycarbonyl-4-phenylbutyl]-(2-phenylethyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[[(2S)-2-ethoxycarbonyl-4-phenylbutyl]-(2-phenylethyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 528.65 g/mol, XLogP of 4.97, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[[(2S)-2-ethoxycarbonyl-4-phenylbutyl]-(2-phenylethyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 70090890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).