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

C27H34N2O5 — CID 13145843

IUPAC(3S)-2-[[(2S)-2-ethoxycarbonyl-4-phenylbutyl]-propan-2-ylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCOC(=O)[C@@H](CCc1ccccc1)CN(C(=O)N1Cc2ccccc2C[C@H]1C(=O)O)C(C)C
InChIInChI=1S/C27H34N2O5/c1-4-34-26(32)23(15-14-20-10-6-5-7-11-20)18-28(19(2)3)27(33)29-17-22-13-9-8-12-21(22)16-24(29)25(30)31/h5-13,19,23-24H,4,14-18H2,1-3H3,(H,30,31)/t23-,24-/m0/s1
InChIKeyOEENPEJISVYGFW-ZEQRLZLVSA-N
MW466.58 g/mol
LogP4.14
Rot. Bonds9

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

(3S)-2-[[(2S)-2-ethoxycarbonyl-4-phenylbutyl]-propan-2-ylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (PubChem CID 13145843) has the molecular formula C27H34N2O5 and a molecular weight of 466.58 g/mol. Its IUPAC name is (3S)-2-[[(2S)-2-ethoxycarbonyl-4-phenylbutyl]-propan-2-ylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-[[(2S)-2-ethoxycarbonyl-4-phenylbutyl]-propan-2-ylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
PubChem CID13145843
Molecular FormulaC27H34N2O5
Molecular Weight466.58 g/mol
Exact Mass466.25
IUPAC Name(3S)-2-[[(2S)-2-ethoxycarbonyl-4-phenylbutyl]-propan-2-ylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
SMILESCCOC(=O)[C@@H](CCc1ccccc1)CN(C(=O)N1Cc2ccccc2C[C@H]1C(=O)O)C(C)C
InChIInChI=1S/C27H34N2O5/c1-4-34-26(32)23(15-14-20-10-6-5-7-11-20)18-28(19(2)3)27(33)29-17-22-13-9-8-12-21(22)16-24(29)25(30)31/h5-13,19,23-24H,4,14-18H2,1-3H3,(H,30,31)/t23-,24-/m0/s1
InChIKeyOEENPEJISVYGFW-ZEQRLZLVSA-N
XLogP4.14
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.58
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-2-[[(2S)-2-carboxy-4-phenylbutyl]-propan-2-ylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 13145846
(3S)-2-[[(2S)-2-ethoxycarbonyl-4-phenylbutyl]-(2-phenylethyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 70090890
(3S)-2-[[(2R)-2-benzyl-3-ethoxy-3-oxopropyl]-ethylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 70088406
2-[ethyl(propan-2-yl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61196578
(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 (3S)-2-[(2S)-2-[(1-ethoxy-1-oxo-4-phenylbutan-2-yl)amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 171042224
(3S)-2-[methyl(propyl)carbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 104895767
(3R)-2-(pentan-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61181690
2-(pentan-2-ylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61182388
(2S,3aR,7aS)-1-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-2-carboxylic acid;(3S)-2-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 69244312

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[[(2S)-2-ethoxycarbonyl-4-phenylbutyl]-propan-2-ylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The IUPAC name of (3S)-2-[[(2S)-2-ethoxycarbonyl-4-phenylbutyl]-propan-2-ylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid (CID 13145843) is (3S)-2-[[(2S)-2-ethoxycarbonyl-4-phenylbutyl]-propan-2-ylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid.
What is the SMILES notation for (3S)-2-[[(2S)-2-ethoxycarbonyl-4-phenylbutyl]-propan-2-ylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The canonical SMILES for (3S)-2-[[(2S)-2-ethoxycarbonyl-4-phenylbutyl]-propan-2-ylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is CCOC(=O)[C@@H](CCc1ccccc1)CN(C(=O)N1Cc2ccccc2C[C@H]1C(=O)O)C(C)C.
What is the InChIKey of (3S)-2-[[(2S)-2-ethoxycarbonyl-4-phenylbutyl]-propan-2-ylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
The InChIKey is OEENPEJISVYGFW-ZEQRLZLVSA-N. The full InChI is InChI=1S/C27H34N2O5/c1-4-34-26(32)23(15-14-20-10-6-5-7-11-20)18-28(19(2)3)27(33)29-17-22-13-9-8-12-21(22)16-24(29)25(30)31/h5-13,19,23-24H,4,14-18H2,1-3H3,(H,30,31)/t23-,24-/m0/s1.
What are the key properties of (3S)-2-[[(2S)-2-ethoxycarbonyl-4-phenylbutyl]-propan-2-ylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid?
(3S)-2-[[(2S)-2-ethoxycarbonyl-4-phenylbutyl]-propan-2-ylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid has a molecular weight of 466.58 g/mol, XLogP of 4.14, 9 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]-propan-2-ylcarbamoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid is sourced from PubChem (CID 13145843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).