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

C27H32N2O5 — CID 67874655

IUPAC2-[(3R)-2-[(2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2ccccc2)[C@@H]1C(=O)N1Cc2ccccc2C[C@@H]1CC(=O)O
InChIInChI=1S/C27H32N2O5/c1-27(2,3)34-26(33)28-14-13-22(18-9-5-4-6-10-18)24(28)25(32)29-17-20-12-8-7-11-19(20)15-21(29)16-23(30)31/h4-12,21-22,24H,13-17H2,1-3H3,(H,30,31)/t21-,22+,24-/m1/s1
InChIKeyPEPGEXFBGPHBRR-AOHZBQACSA-N
MW464.56 g/mol
LogP4.21
Rot. Bonds4

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

2-[(3R)-2-[(2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid (PubChem CID 67874655) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is 2-[(3R)-2-[(2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R)-2-[(2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid
PubChem CID67874655
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name2-[(3R)-2-[(2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CC[C@@H](c2ccccc2)[C@@H]1C(=O)N1Cc2ccccc2C[C@@H]1CC(=O)O
InChIInChI=1S/C27H32N2O5/c1-27(2,3)34-26(33)28-14-13-22(18-9-5-4-6-10-18)24(28)25(32)29-17-20-12-8-7-11-19(20)15-21(29)16-23(30)31/h4-12,21-22,24H,13-17H2,1-3H3,(H,30,31)/t21-,22+,24-/m1/s1
InChIKeyPEPGEXFBGPHBRR-AOHZBQACSA-N
XLogP4.21
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-[(3R)-2-[(2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-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
1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carboxylic acid
CID 4712514
tert-butyl 2-benzoyl-3-phenylpyrrolidine-1-carboxylate
CID 112547167
2-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetate
CID 7145130
(2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpiperidine-2-carboxylic acid
CID 66523283
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
tert-butyl 3-[(4-methylpiperazin-1-yl)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71062411
tert-butyl (3S)-3-cyclopropyl-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 146324880
(2S,3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylazetidine-2-carboxylic acid
CID 171397063
2-[(2S,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenylmethoxycarbonylpyrrolidin-3-yl]acetic acid
CID 11257018
tert-butyl 3-(2-deuterioacetyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 158058747
tert-butyl (3S)-3-(azepane-1-carbonyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 169157298

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-2-[(2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid?
The IUPAC name of 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) is 2-[(3R)-2-[(2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid.
What is the SMILES notation for 2-[(3R)-2-[(2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid?
The canonical SMILES for 2-[(3R)-2-[(2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid is CC(C)(C)OC(=O)N1CC[C@@H](c2ccccc2)[C@@H]1C(=O)N1Cc2ccccc2C[C@@H]1CC(=O)O.
What is the InChIKey of 2-[(3R)-2-[(2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid?
The InChIKey is PEPGEXFBGPHBRR-AOHZBQACSA-N. The full InChI is InChI=1S/C27H32N2O5/c1-27(2,3)34-26(33)28-14-13-22(18-9-5-4-6-10-18)24(28)25(32)29-17-20-12-8-7-11-19(20)15-21(29)16-23(30)31/h4-12,21-22,24H,13-17H2,1-3H3,(H,30,31)/t21-,22+,24-/m1/s1.
What are the key properties of 2-[(3R)-2-[(2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid?
2-[(3R)-2-[(2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid has a molecular weight of 464.56 g/mol, XLogP of 4.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-2-[(2R,3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]-3-phenylpyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinolin-3-yl]acetic acid is sourced from PubChem (CID 67874655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).