[(3R,5S)-1-[(2S)-2-(2,2-dimethylhex-5-enoxycarbonylamino)-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate

C32H45N3O7 — CID 45379615

IUPAC[(3R,5S)-1-[(2S)-2-(2,2-dimethylhex-5-enoxycarbonylamino)-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate
SMILESC=CCCC(C)(C)COC(=O)N[C@H](C(=O)N1C[C@H](OC(=O)N2Cc3cccc(C=C)c3C2)C[C@H]1C(=O)OC)C(C)(C)C
InChIInChI=1S/C32H45N3O7/c1-9-11-15-32(6,7)20-41-29(38)33-26(31(3,4)5)27(36)35-18-23(16-25(35)28(37)40-8)42-30(39)34-17-22-14-12-13-21(10-2)24(22)19-34/h9-10,12-14,23,25-26H,1-2,11,15-20H2,3-8H3,(H,33,38)/t23-,25+,26-/m1/s1
InChIKeyHMJRKSIWJOMSFB-DMTNHVFBSA-N
MW583.73 g/mol
LogP5.06
Rot. Bonds10

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

[(3R,5S)-1-[(2S)-2-(2,2-dimethylhex-5-enoxycarbonylamino)-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate (PubChem CID 45379615) has the molecular formula C32H45N3O7 and a molecular weight of 583.73 g/mol. Its IUPAC name is [(3R,5S)-1-[(2S)-2-(2,2-dimethylhex-5-enoxycarbonylamino)-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name[(3R,5S)-1-[(2S)-2-(2,2-dimethylhex-5-enoxycarbonylamino)-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate
PubChem CID45379615
Molecular FormulaC32H45N3O7
Molecular Weight583.73 g/mol
Exact Mass583.33
IUPAC Name[(3R,5S)-1-[(2S)-2-(2,2-dimethylhex-5-enoxycarbonylamino)-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate
SMILESC=CCCC(C)(C)COC(=O)N[C@H](C(=O)N1C[C@H](OC(=O)N2Cc3cccc(C=C)c3C2)C[C@H]1C(=O)OC)C(C)(C)C
InChIInChI=1S/C32H45N3O7/c1-9-11-15-32(6,7)20-41-29(38)33-26(31(3,4)5)27(36)35-18-23(16-25(35)28(37)40-8)42-30(39)34-17-22-14-12-13-21(10-2)24(22)19-34/h9-10,12-14,23,25-26H,1-2,11,15-20H2,3-8H3,(H,33,38)/t23-,25+,26-/m1/s1
InChIKeyHMJRKSIWJOMSFB-DMTNHVFBSA-N
XLogP5.06
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.73
LogP ≤ 55.06
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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Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-1-[(2S)-2-(2,2-dimethylhex-5-enoxycarbonylamino)-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of [(3R,5S)-1-[(2S)-2-(2,2-dimethylhex-5-enoxycarbonylamino)-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate (CID 45379615) is [(3R,5S)-1-[(2S)-2-(2,2-dimethylhex-5-enoxycarbonylamino)-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-(2,2-dimethylhex-5-enoxycarbonylamino)-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for [(3R,5S)-1-[(2S)-2-(2,2-dimethylhex-5-enoxycarbonylamino)-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate is C=CCCC(C)(C)COC(=O)N[C@H](C(=O)N1C[C@H](OC(=O)N2Cc3cccc(C=C)c3C2)C[C@H]1C(=O)OC)C(C)(C)C.
What is the InChIKey of [(3R,5S)-1-[(2S)-2-(2,2-dimethylhex-5-enoxycarbonylamino)-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is HMJRKSIWJOMSFB-DMTNHVFBSA-N. The full InChI is InChI=1S/C32H45N3O7/c1-9-11-15-32(6,7)20-41-29(38)33-26(31(3,4)5)27(36)35-18-23(16-25(35)28(37)40-8)42-30(39)34-17-22-14-12-13-21(10-2)24(22)19-34/h9-10,12-14,23,25-26H,1-2,11,15-20H2,3-8H3,(H,33,38)/t23-,25+,26-/m1/s1.
What are the key properties of [(3R,5S)-1-[(2S)-2-(2,2-dimethylhex-5-enoxycarbonylamino)-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate?
[(3R,5S)-1-[(2S)-2-(2,2-dimethylhex-5-enoxycarbonylamino)-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 583.73 g/mol, XLogP of 5.06, 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-(2,2-dimethylhex-5-enoxycarbonylamino)-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-ethenyl-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 45379615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).