(2S)-2-[2-[6-[2-[(3R,5S)-5-methoxycarbonyl-1-methylpyrrolidin-3-yl]oxycarbonyl-1,3-dihydroisoindol-4-yl]-2,2-dimethylhex-5-ynoxy]-2-oxoethyl]-3,3-dimethylbutanoic acid

C32H44N2O8 — CID 158615302

IUPAC(2S)-2-[2-[6-[2-[(3R,5S)-5-methoxycarbonyl-1-methylpyrrolidin-3-yl]oxycarbonyl-1,3-dihydroisoindol-4-yl]-2,2-dimethylhex-5-ynoxy]-2-oxoethyl]-3,3-dimethylbutanoic acid
SMILESCOC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(C#CCCC(C)(C)COC(=O)C[C@H](C(=O)O)C(C)(C)C)c3C2)CN1C
InChIInChI=1S/C32H44N2O8/c1-31(2,3)25(28(36)37)16-27(35)41-20-32(4,5)14-9-8-11-21-12-10-13-22-17-34(19-24(21)22)30(39)42-23-15-26(29(38)40-7)33(6)18-23/h10,12-13,23,25-26H,9,14-20H2,1-7H3,(H,36,37)/t23-,25-,26+/m1/s1
InChIKeyNGGPXIYNPJJFEF-ARMFNRFLSA-N
MW584.71 g/mol
LogP4.22
Rot. Bonds9

About (2S)-2-[2-[6-[2-[(3R,5S)-5-methoxycarbonyl-1-methylpyrrolidin-3-yl]oxycarbonyl-1,3-dihydroisoindol-4-yl]-2,2-dimethylhex-5-ynoxy]-2-oxoethyl]-3,3-dimethylbutanoic acid

(2S)-2-[2-[6-[2-[(3R,5S)-5-methoxycarbonyl-1-methylpyrrolidin-3-yl]oxycarbonyl-1,3-dihydroisoindol-4-yl]-2,2-dimethylhex-5-ynoxy]-2-oxoethyl]-3,3-dimethylbutanoic acid (PubChem CID 158615302) has the molecular formula C32H44N2O8 and a molecular weight of 584.71 g/mol. Its IUPAC name is (2S)-2-[2-[6-[2-[(3R,5S)-5-methoxycarbonyl-1-methylpyrrolidin-3-yl]oxycarbonyl-1,3-dihydroisoindol-4-yl]-2,2-dimethylhex-5-ynoxy]-2-oxoethyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name(2S)-2-[2-[6-[2-[(3R,5S)-5-methoxycarbonyl-1-methylpyrrolidin-3-yl]oxycarbonyl-1,3-dihydroisoindol-4-yl]-2,2-dimethylhex-5-ynoxy]-2-oxoethyl]-3,3-dimethylbutanoic acid
PubChem CID158615302
Molecular FormulaC32H44N2O8
Molecular Weight584.71 g/mol
Exact Mass584.31
IUPAC Name(2S)-2-[2-[6-[2-[(3R,5S)-5-methoxycarbonyl-1-methylpyrrolidin-3-yl]oxycarbonyl-1,3-dihydroisoindol-4-yl]-2,2-dimethylhex-5-ynoxy]-2-oxoethyl]-3,3-dimethylbutanoic acid
SMILESCOC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(C#CCCC(C)(C)COC(=O)C[C@H](C(=O)O)C(C)(C)C)c3C2)CN1C
InChIInChI=1S/C32H44N2O8/c1-31(2,3)25(28(36)37)16-27(35)41-20-32(4,5)14-9-8-11-21-12-10-13-22-17-34(19-24(21)22)30(39)42-23-15-26(29(38)40-7)33(6)18-23/h10,12-13,23,25-26H,9,14-20H2,1-7H3,(H,36,37)/t23-,25-,26+/m1/s1
InChIKeyNGGPXIYNPJJFEF-ARMFNRFLSA-N
XLogP4.22
TPSA122.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.71
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (2S)-2-[2-[6-[2-[(3R,5S)-5-methoxycarbonyl-1-methylpyrrolidin-3-yl]oxycarbonyl-1,3-dihydroisoindol-4-yl]-2,2-dimethylhex-5-ynoxy]-2-oxoethyl]-3,3-dimethylbutanoic acid with MolForge

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Related Compounds

(2S)-2-[[6-[2-[(3R,5S)-5-methoxycarbonyl-1-phenylmethoxycarbonylpyrrolidin-3-yl]oxycarbonyl-1,3-dihydroisoindol-4-yl]-2,2-dimethylhex-5-ynoxy]carbonylamino]-3,3-dimethylbutanoic acid
CID 54752042
[(3R,5S)-1-[(2S)-2-[[6-(9-borabicyclo[3.3.1]nonan-9-yl)-2,2-dimethylhexoxy]carbonylamino]-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-bromo-1,3-dihydroisoindole-2-carboxylate
CID 54751858
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate
CID 58001536
[(3R,5S)-1-[(2S)-2-(2,2-dimethylpent-4-enoxycarbonylamino)propanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate
CID 59856453
2-ethoxycarbonyl-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1-carboxylic acid
CID 68978593
[(3R,5S)-1-[(2S)-2-[(1-but-3-enylcyclobutyl)methoxycarbonylamino]-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate
CID 45379617
(2S)-3,3-dimethyl-2-[2-oxo-2-[(1R,2R)-2-pent-4-ynylcyclopropyl]oxyethyl]butanoic acid;(2S)-2-[[(1R,2R)-2-[5-[6-methoxy-3-[(3R,5S)-5-methoxycarbonyl-1-methylpyrrolidin-3-yl]oxyquinoxalin-2-yl]pent-4-ynyl]cyclopropyl]oxycarbonylamino]-3,3-dimethylbutanoic acid;methyl (2S,4R)-4-(3-chloro-7-methoxyquinoxalin-2-yl)oxy-1-methylpyrrolidine-2-carboxylate
CID 160831462
[(3R)-5-[(3S)-3-(2,2-dimethylhex-5-enoxycarbonylamino)-4,4-dimethyl-2-oxopentyl]-1-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate
CID 91456494
[(3R,5S)-5-methoxycarbonyl-1-[2-(oct-7-en-2-ylamino)acetyl]pyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate
CID 70311069
[(3R,5S)-5-methoxycarbonylpyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;[(3R,5S)-5-methoxycarbonyl-1-[(2S)-2,3,3-trimethylbutanoyl]pyrrolidin-3-yl] 3,4-dihydro-1H-isoquinoline-2-carboxylate;hydrochloride
CID 159422394
(5-methoxycarbonylpyrrolidin-3-yl) 1,3-dihydroisoindole-2-carboxylate
CID 69031082
(4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid
CID 70266559

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[2-[6-[2-[(3R,5S)-5-methoxycarbonyl-1-methylpyrrolidin-3-yl]oxycarbonyl-1,3-dihydroisoindol-4-yl]-2,2-dimethylhex-5-ynoxy]-2-oxoethyl]-3,3-dimethylbutanoic acid?
The IUPAC name of (2S)-2-[2-[6-[2-[(3R,5S)-5-methoxycarbonyl-1-methylpyrrolidin-3-yl]oxycarbonyl-1,3-dihydroisoindol-4-yl]-2,2-dimethylhex-5-ynoxy]-2-oxoethyl]-3,3-dimethylbutanoic acid (CID 158615302) is (2S)-2-[2-[6-[2-[(3R,5S)-5-methoxycarbonyl-1-methylpyrrolidin-3-yl]oxycarbonyl-1,3-dihydroisoindol-4-yl]-2,2-dimethylhex-5-ynoxy]-2-oxoethyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for (2S)-2-[2-[6-[2-[(3R,5S)-5-methoxycarbonyl-1-methylpyrrolidin-3-yl]oxycarbonyl-1,3-dihydroisoindol-4-yl]-2,2-dimethylhex-5-ynoxy]-2-oxoethyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for (2S)-2-[2-[6-[2-[(3R,5S)-5-methoxycarbonyl-1-methylpyrrolidin-3-yl]oxycarbonyl-1,3-dihydroisoindol-4-yl]-2,2-dimethylhex-5-ynoxy]-2-oxoethyl]-3,3-dimethylbutanoic acid is COC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(C#CCCC(C)(C)COC(=O)C[C@H](C(=O)O)C(C)(C)C)c3C2)CN1C.
What is the InChIKey of (2S)-2-[2-[6-[2-[(3R,5S)-5-methoxycarbonyl-1-methylpyrrolidin-3-yl]oxycarbonyl-1,3-dihydroisoindol-4-yl]-2,2-dimethylhex-5-ynoxy]-2-oxoethyl]-3,3-dimethylbutanoic acid?
The InChIKey is NGGPXIYNPJJFEF-ARMFNRFLSA-N. The full InChI is InChI=1S/C32H44N2O8/c1-31(2,3)25(28(36)37)16-27(35)41-20-32(4,5)14-9-8-11-21-12-10-13-22-17-34(19-24(21)22)30(39)42-23-15-26(29(38)40-7)33(6)18-23/h10,12-13,23,25-26H,9,14-20H2,1-7H3,(H,36,37)/t23-,25-,26+/m1/s1.
What are the key properties of (2S)-2-[2-[6-[2-[(3R,5S)-5-methoxycarbonyl-1-methylpyrrolidin-3-yl]oxycarbonyl-1,3-dihydroisoindol-4-yl]-2,2-dimethylhex-5-ynoxy]-2-oxoethyl]-3,3-dimethylbutanoic acid?
(2S)-2-[2-[6-[2-[(3R,5S)-5-methoxycarbonyl-1-methylpyrrolidin-3-yl]oxycarbonyl-1,3-dihydroisoindol-4-yl]-2,2-dimethylhex-5-ynoxy]-2-oxoethyl]-3,3-dimethylbutanoic acid has a molecular weight of 584.71 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[2-[6-[2-[(3R,5S)-5-methoxycarbonyl-1-methylpyrrolidin-3-yl]oxycarbonyl-1,3-dihydroisoindol-4-yl]-2,2-dimethylhex-5-ynoxy]-2-oxoethyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 158615302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).