(2S)-1-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid

C20H26N2O5 — CID 11909184

IUPAC(2S)-1-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C20H26N2O5/c1-20(2,3)27-19(26)22-12-14-8-5-4-7-13(14)11-16(22)17(23)21-10-6-9-15(21)18(24)25/h4-5,7-8,15-16H,6,9-12H2,1-3H3,(H,24,25)/t15-,16-/m0/s1
InChIKeyQHNDFNINZNWXRI-HOTGVXAUSA-N
MW374.44 g/mol
LogP2.42
Rot. Bonds2

About (2S)-1-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid

(2S)-1-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 11909184) has the molecular formula C20H26N2O5 and a molecular weight of 374.44 g/mol. Its IUPAC name is (2S)-1-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID11909184
Molecular FormulaC20H26N2O5
Molecular Weight374.44 g/mol
Exact Mass374.18
IUPAC Name(2S)-1-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCC[C@H]1C(=O)O
InChIInChI=1S/C20H26N2O5/c1-20(2,3)27-19(26)22-12-14-8-5-4-7-13(14)11-16(22)17(23)21-10-6-9-15(21)18(24)25/h4-5,7-8,15-16H,6,9-12H2,1-3H3,(H,24,25)/t15-,16-/m0/s1
InChIKeyQHNDFNINZNWXRI-HOTGVXAUSA-N
XLogP2.42
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.44
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid (CID 11909184) is (2S)-1-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid is CC(C)(C)OC(=O)N1Cc2ccccc2C[C@H]1C(=O)N1CCC[C@H]1C(=O)O.
What is the InChIKey of (2S)-1-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is QHNDFNINZNWXRI-HOTGVXAUSA-N. The full InChI is InChI=1S/C20H26N2O5/c1-20(2,3)27-19(26)22-12-14-8-5-4-7-13(14)11-16(22)17(23)21-10-6-9-15(21)18(24)25/h4-5,7-8,15-16H,6,9-12H2,1-3H3,(H,24,25)/t15-,16-/m0/s1.
What are the key properties of (2S)-1-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 374.44 g/mol, XLogP of 2.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 11909184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).