(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

C38H47N3O10 — CID 54752042

IUPAC(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
SMILESCOC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(C#CCCC(C)(C)COC(=O)N[C@H](C(=O)O)C(C)(C)C)c3C2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C38H47N3O10/c1-37(2,3)31(32(42)43)39-34(45)50-24-38(4,5)18-11-10-15-26-16-12-17-27-20-40(22-29(26)27)35(46)51-28-19-30(33(44)48-6)41(21-28)36(47)49-23-25-13-8-7-9-14-25/h7-9,12-14,16-17,28,30-31H,11,18-24H2,1-6H3,(H,39,45)(H,42,43)/t28-,30+,31-/m1/s1
InChIKeyYKXSEQHIJYFRNC-WEAWZCMZSA-N
MW705.81 g/mol
LogP5.47
Rot. Bonds10

About (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

(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 (PubChem CID 54752042) has the molecular formula C38H47N3O10 and a molecular weight of 705.81 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID54752042
Molecular FormulaC38H47N3O10
Molecular Weight705.81 g/mol
Exact Mass705.33
IUPAC Name(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
SMILESCOC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(C#CCCC(C)(C)COC(=O)N[C@H](C(=O)O)C(C)(C)C)c3C2)CN1C(=O)OCc1ccccc1
InChIInChI=1S/C38H47N3O10/c1-37(2,3)31(32(42)43)39-34(45)50-24-38(4,5)18-11-10-15-26-16-12-17-27-20-40(22-29(26)27)35(46)51-28-19-30(33(44)48-6)41(21-28)36(47)49-23-25-13-8-7-9-14-25/h7-9,12-14,16-17,28,30-31H,11,18-24H2,1-6H3,(H,39,45)(H,42,43)/t28-,30+,31-/m1/s1
InChIKeyYKXSEQHIJYFRNC-WEAWZCMZSA-N
XLogP5.47
TPSA161.01 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500705.81
LogP ≤ 55.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
[(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
[(3R,5S)-1-[(2S)-2-(2,2-dimethylpent-4-enoxycarbonylamino)propanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate
CID 59856453
[(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
1-O-benzyl 2-O-methyl (2S,4R)-4-(difluoromethoxy)pyrrolidine-1,2-dicarboxylate
CID 163226380
[(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
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-1,2-dicarboxylate
CID 58001536
(4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid
CID 70266559
1-O-benzyl 2-O,4-O-dimethyl (2S)-pyrrolidine-1,2,4-tricarboxylate
CID 18391513
1-O-benzyl 2-O-methyl 4-ethenoxypyrrolidine-1,2-dicarboxylate
CID 123446649
1-O-benzyl 2-O-methyl (2S,4S)-4-[4-(aminomethyl)phenoxy]pyrrolidine-1,2-dicarboxylate
CID 18654598
1-O-benzyl 2-O-methyl (2S,4S)-4-[4-(trifluoromethyl)cyclohexyl]oxypyrrolidine-1,2-dicarboxylate
CID 165147747

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is COC(=O)[C@@H]1C[C@@H](OC(=O)N2Cc3cccc(C#CCCC(C)(C)COC(=O)N[C@H](C(=O)O)C(C)(C)C)c3C2)CN1C(=O)OCc1ccccc1.
What is the InChIKey of (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?
The InChIKey is YKXSEQHIJYFRNC-WEAWZCMZSA-N. The full InChI is InChI=1S/C38H47N3O10/c1-37(2,3)31(32(42)43)39-34(45)50-24-38(4,5)18-11-10-15-26-16-12-17-27-20-40(22-29(26)27)35(46)51-28-19-30(33(44)48-6)41(21-28)36(47)49-23-25-13-8-7-9-14-25/h7-9,12-14,16-17,28,30-31H,11,18-24H2,1-6H3,(H,39,45)(H,42,43)/t28-,30+,31-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 705.81 g/mol, XLogP of 5.47, 10 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 54752042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).