(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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Related Compounds

2-Acetyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 3305179
(3S)-2-((tert-butoxy)carbonyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 664088
(S)-1-(3-((S)-1,3-dioxo-10,10a-dihydroimidazo[1,5-b]isoquinolin-2(1H,3H,5H)-yl)propanoyl)pyrrolidine-2-carboxylic acid
CID 7097339
(2S)-1-[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 11876670
(3s)-2-l-Alanyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 13038590
(2S,3S)-3-methyl-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid
CID 25575840
(3S)-2-[(2S)-2-amino-4-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 44588780
(3S)-2-[(2S,3S)-2-amino-3-methylpentanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 44588781
(3S)-2-[(2S)-pyrrolidine-2-carbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 44588802
(3S)-2-[(2S)-2,6-diaminohexanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 44588807
(3S)-2-[(2S)-2-amino-4-carboxybutanoyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 44588863
(2S)-5-amino-5-oxo-2-[[(3S)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]amino]pentanoic acid
CID 44613334

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).