[(3R,5S)-1-[(2S)-2-[(1-but-3-enylcyclobutyl)methoxycarbonylamino]-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate

C33H45N3O7 — CID 45379617

IUPAC[(3R,5S)-1-[(2S)-2-[(1-but-3-enylcyclobutyl)methoxycarbonylamino]-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate
SMILESC=CCCC1(COC(=O)N[C@H](C(=O)N2C[C@H](OC(=O)N3Cc4cccc(C=C)c4C3)C[C@H]2C(=O)OC)C(C)(C)C)CCC1
InChIInChI=1S/C33H45N3O7/c1-7-9-14-33(15-11-16-33)21-42-30(39)34-27(32(3,4)5)28(37)36-19-24(17-26(36)29(38)41-6)43-31(40)35-18-23-13-10-12-22(8-2)25(23)20-35/h7-8,10,12-13,24,26-27H,1-2,9,11,14-21H2,3-6H3,(H,34,39)/t24-,26+,27-/m1/s1
InChIKeyBNSACCMCUZZWBS-FXVJXKIMSA-N
MW595.74 g/mol
LogP5.20
Rot. Bonds10

About [(3R,5S)-1-[(2S)-2-[(1-but-3-enylcyclobutyl)methoxycarbonylamino]-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate

[(3R,5S)-1-[(2S)-2-[(1-but-3-enylcyclobutyl)methoxycarbonylamino]-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate (PubChem CID 45379617) has the molecular formula C33H45N3O7 and a molecular weight of 595.74 g/mol. Its IUPAC name is [(3R,5S)-1-[(2S)-2-[(1-but-3-enylcyclobutyl)methoxycarbonylamino]-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name[(3R,5S)-1-[(2S)-2-[(1-but-3-enylcyclobutyl)methoxycarbonylamino]-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate
PubChem CID45379617
Molecular FormulaC33H45N3O7
Molecular Weight595.74 g/mol
Exact Mass595.33
IUPAC Name[(3R,5S)-1-[(2S)-2-[(1-but-3-enylcyclobutyl)methoxycarbonylamino]-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate
SMILESC=CCCC1(COC(=O)N[C@H](C(=O)N2C[C@H](OC(=O)N3Cc4cccc(C=C)c4C3)C[C@H]2C(=O)OC)C(C)(C)C)CCC1
InChIInChI=1S/C33H45N3O7/c1-7-9-14-33(15-11-16-33)21-42-30(39)34-27(32(3,4)5)28(37)36-19-24(17-26(36)29(38)41-6)43-31(40)35-18-23-13-10-12-22(8-2)25(23)20-35/h7-8,10,12-13,24,26-27H,1-2,9,11,14-21H2,3-6H3,(H,34,39)/t24-,26+,27-/m1/s1
InChIKeyBNSACCMCUZZWBS-FXVJXKIMSA-N
XLogP5.20
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.74
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(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
[(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-methoxycarbonyl-1-[(2S)-3-methyl-2-[(4-pent-4-enyl-1,3-thiazol-2-yl)amino]butanoyl]pyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate
CID 44550937
[(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-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-5-[(2-ethenyl-1-methoxycarbonylcyclopropyl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 68799027
(4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid
CID 70266559
(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
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)-5-[[(1S,2S)-1-(cyclopropylsulfonylcarbamoyl)-2-ethenylcyclopropyl]carbamoyl]-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 57325394
[(3R,5S)-5-[[(1S,2S)-2-ethenyl-1-ethoxycarbonylcyclopropyl]-methylcarbamoyl]-1-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]non-8-enoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 59188021
[(3R,5S)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-5-[(2-hydroxyoxaborepan-3-yl)carbamoyl]pyrrolidin-3-yl] 4-fluoro-1,3-dihydroisoindole-2-carboxylate
CID 25255303

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[(2S)-2-[(1-but-3-enylcyclobutyl)methoxycarbonylamino]-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of [(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) is [(3R,5S)-1-[(2S)-2-[(1-but-3-enylcyclobutyl)methoxycarbonylamino]-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for [(3R,5S)-1-[(2S)-2-[(1-but-3-enylcyclobutyl)methoxycarbonylamino]-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for [(3R,5S)-1-[(2S)-2-[(1-but-3-enylcyclobutyl)methoxycarbonylamino]-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate is C=CCCC1(COC(=O)N[C@H](C(=O)N2C[C@H](OC(=O)N3Cc4cccc(C=C)c4C3)C[C@H]2C(=O)OC)C(C)(C)C)CCC1.
What is the InChIKey of [(3R,5S)-1-[(2S)-2-[(1-but-3-enylcyclobutyl)methoxycarbonylamino]-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is BNSACCMCUZZWBS-FXVJXKIMSA-N. The full InChI is InChI=1S/C33H45N3O7/c1-7-9-14-33(15-11-16-33)21-42-30(39)34-27(32(3,4)5)28(37)36-19-24(17-26(36)29(38)41-6)43-31(40)35-18-23-13-10-12-22(8-2)25(23)20-35/h7-8,10,12-13,24,26-27H,1-2,9,11,14-21H2,3-6H3,(H,34,39)/t24-,26+,27-/m1/s1.
What are the key properties of [(3R,5S)-1-[(2S)-2-[(1-but-3-enylcyclobutyl)methoxycarbonylamino]-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate?
[(3R,5S)-1-[(2S)-2-[(1-but-3-enylcyclobutyl)methoxycarbonylamino]-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 595.74 g/mol, XLogP of 5.20, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-1-[(2S)-2-[(1-but-3-enylcyclobutyl)methoxycarbonylamino]-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 45379617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).