2-[(3R)-2-[(2R,4S)-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]-4-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid

C36H39N3O6 — CID 67873425

IUPAC2-[(3R)-2-[(2R,4S)-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]-4-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1c2ccccc2C[C@@H]1C(=O)N1C[C@H](c2ccccc2)C[C@@H]1C(=O)N1Cc2ccccc2C[C@@H]1CC(=O)O
InChIInChI=1S/C36H39N3O6/c1-36(2,3)45-35(44)39-29-16-10-9-14-25(29)18-31(39)34(43)38-22-27(23-11-5-4-6-12-23)19-30(38)33(42)37-21-26-15-8-7-13-24(26)17-28(37)20-32(40)41/h4-16,27-28,30-31H,17-22H2,1-3H3,(H,40,41)/t27-,28-,30-,31-/m1/s1
InChIKeyYSQKHCLWUGEXOV-ZSLXANFHSA-N
MW609.72 g/mol
LogP5.17
Rot. Bonds5

About 2-[(3R)-2-[(2R,4S)-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]-4-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid

2-[(3R)-2-[(2R,4S)-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]-4-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid (PubChem CID 67873425) has the molecular formula C36H39N3O6 and a molecular weight of 609.72 g/mol. Its IUPAC name is 2-[(3R)-2-[(2R,4S)-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]-4-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-2-[(2R,4S)-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]-4-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid
PubChem CID67873425
Molecular FormulaC36H39N3O6
Molecular Weight609.72 g/mol
Exact Mass609.28
IUPAC Name2-[(3R)-2-[(2R,4S)-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]-4-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1c2ccccc2C[C@@H]1C(=O)N1C[C@H](c2ccccc2)C[C@@H]1C(=O)N1Cc2ccccc2C[C@@H]1CC(=O)O
InChIInChI=1S/C36H39N3O6/c1-36(2,3)45-35(44)39-29-16-10-9-14-25(29)18-31(39)34(43)38-22-27(23-11-5-4-6-12-23)19-30(38)33(42)37-21-26-15-8-7-13-24(26)17-28(37)20-32(40)41/h4-16,27-28,30-31H,17-22H2,1-3H3,(H,40,41)/t27-,28-,30-,31-/m1/s1
InChIKeyYSQKHCLWUGEXOV-ZSLXANFHSA-N
XLogP5.17
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.72
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(3R)-2-[(2R,4S)-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]-4-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid with MolForge

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Related Compounds

2-[(3R)-2-[(2R,5S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid
CID 67874429
(2R)-1-[2-[(3R)-2-[(2R,5S)-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]-5-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetyl]pyrrolidine-2-carboxylic acid
CID 67874596
2-[(3R)-2-[(2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid
CID 67874655
1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carboxylate
CID 78438994
1-O-tert-butyl 2-O-methyl (2S)-2,3-dihydroindole-1,2-dicarboxylate
CID 7169783
2-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate
CID 7145130
tert-butyl 2-[methoxy(methyl)carbamoyl]-4-phenylpyrrolidine-1-carboxylate
CID 76822292
tert-butyl 3-(2-cyanoacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 76668206
tert-butyl (2S)-2-(ethoxymethyl)-2,3-dihydroindole-1-carboxylate
CID 175968649
tert-butyl 2-hydroxy-2,3-dihydroindole-1-carboxylate
CID 11287775
tert-butyl 3-(2-deuterioacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 158058747
tert-butyl 2-[(4-methylphenyl)sulfonyloxymethyl]-2,3-dihydroindole-1-carboxylate
CID 85217316

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-2-[(2R,4S)-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]-4-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid?
The IUPAC name of 2-[(3R)-2-[(2R,4S)-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]-4-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid (CID 67873425) is 2-[(3R)-2-[(2R,4S)-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]-4-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-2-[(2R,4S)-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]-4-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-2-[(2R,4S)-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]-4-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid is CC(C)(C)OC(=O)N1c2ccccc2C[C@@H]1C(=O)N1C[C@H](c2ccccc2)C[C@@H]1C(=O)N1Cc2ccccc2C[C@@H]1CC(=O)O.
What is the InChIKey of 2-[(3R)-2-[(2R,4S)-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]-4-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid?
The InChIKey is YSQKHCLWUGEXOV-ZSLXANFHSA-N. The full InChI is InChI=1S/C36H39N3O6/c1-36(2,3)45-35(44)39-29-16-10-9-14-25(29)18-31(39)34(43)38-22-27(23-11-5-4-6-12-23)19-30(38)33(42)37-21-26-15-8-7-13-24(26)17-28(37)20-32(40)41/h4-16,27-28,30-31H,17-22H2,1-3H3,(H,40,41)/t27-,28-,30-,31-/m1/s1.
What are the key properties of 2-[(3R)-2-[(2R,4S)-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]-4-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid?
2-[(3R)-2-[(2R,4S)-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]-4-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid has a molecular weight of 609.72 g/mol, XLogP of 5.17, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-2-[(2R,4S)-1-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,3-dihydroindole-2-carbonyl]-4-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid is sourced from PubChem (CID 67873425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).