[(3R,5S)-1-[(2S)-2-(2,2-dimethylpent-4-enoxycarbonylamino)-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-prop-2-enyl-1,3-dihydroisoindole-2-carboxylate

C32H45N3O7 — CID 57407921

IUPAC[(3R,5S)-1-[(2S)-2-(2,2-dimethylpent-4-enoxycarbonylamino)-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-prop-2-enyl-1,3-dihydroisoindole-2-carboxylate
SMILESC=CCc1cccc2c1CN(C(=O)O[C@@H]1C[C@@H](C(=O)OC)N(C(=O)[C@@H](NC(=O)OCC(C)(C)CC=C)C(C)(C)C)C1)C2
InChIInChI=1S/C32H45N3O7/c1-9-12-21-13-11-14-22-17-34(19-24(21)22)30(39)42-23-16-25(28(37)40-8)35(18-23)27(36)26(31(3,4)5)33-29(38)41-20-32(6,7)15-10-2/h9-11,13-14,23,25-26H,1-2,12,15-20H2,3-8H3,(H,33,38)/t23-,25+,26-/m1/s1
InChIKeyPOZWNRQLLRCQHT-DMTNHVFBSA-N
MW583.73 g/mol
LogP4.75
Rot. Bonds10

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

[(3R,5S)-1-[(2S)-2-(2,2-dimethylpent-4-enoxycarbonylamino)-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-prop-2-enyl-1,3-dihydroisoindole-2-carboxylate (PubChem CID 57407921) 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-dimethylpent-4-enoxycarbonylamino)-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-prop-2-enyl-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

Compound Name[(3R,5S)-1-[(2S)-2-(2,2-dimethylpent-4-enoxycarbonylamino)-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-prop-2-enyl-1,3-dihydroisoindole-2-carboxylate
PubChem CID57407921
Molecular FormulaC32H45N3O7
Molecular Weight583.73 g/mol
Exact Mass583.33
IUPAC Name[(3R,5S)-1-[(2S)-2-(2,2-dimethylpent-4-enoxycarbonylamino)-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-prop-2-enyl-1,3-dihydroisoindole-2-carboxylate
SMILESC=CCc1cccc2c1CN(C(=O)O[C@@H]1C[C@@H](C(=O)OC)N(C(=O)[C@@H](NC(=O)OCC(C)(C)CC=C)C(C)(C)C)C1)C2
InChIInChI=1S/C32H45N3O7/c1-9-12-21-13-11-14-22-17-34(19-24(21)22)30(39)42-23-16-25(28(37)40-8)35(18-23)27(36)26(31(3,4)5)33-29(38)41-20-32(6,7)15-10-2/h9-11,13-14,23,25-26H,1-2,12,15-20H2,3-8H3,(H,33,38)/t23-,25+,26-/m1/s1
InChIKeyPOZWNRQLLRCQHT-DMTNHVFBSA-N
XLogP4.75
TPSA114.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500583.73
LogP ≤ 54.75
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-dimethylpent-4-enoxycarbonylamino)-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-prop-2-enyl-1,3-dihydroisoindole-2-carboxylate?
The IUPAC name of [(3R,5S)-1-[(2S)-2-(2,2-dimethylpent-4-enoxycarbonylamino)-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-prop-2-enyl-1,3-dihydroisoindole-2-carboxylate (CID 57407921) is [(3R,5S)-1-[(2S)-2-(2,2-dimethylpent-4-enoxycarbonylamino)-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-prop-2-enyl-1,3-dihydroisoindole-2-carboxylate.
What is the SMILES notation for [(3R,5S)-1-[(2S)-2-(2,2-dimethylpent-4-enoxycarbonylamino)-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-prop-2-enyl-1,3-dihydroisoindole-2-carboxylate?
The canonical SMILES for [(3R,5S)-1-[(2S)-2-(2,2-dimethylpent-4-enoxycarbonylamino)-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-prop-2-enyl-1,3-dihydroisoindole-2-carboxylate is C=CCc1cccc2c1CN(C(=O)O[C@@H]1C[C@@H](C(=O)OC)N(C(=O)[C@@H](NC(=O)OCC(C)(C)CC=C)C(C)(C)C)C1)C2.
What is the InChIKey of [(3R,5S)-1-[(2S)-2-(2,2-dimethylpent-4-enoxycarbonylamino)-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-prop-2-enyl-1,3-dihydroisoindole-2-carboxylate?
The InChIKey is POZWNRQLLRCQHT-DMTNHVFBSA-N. The full InChI is InChI=1S/C32H45N3O7/c1-9-12-21-13-11-14-22-17-34(19-24(21)22)30(39)42-23-16-25(28(37)40-8)35(18-23)27(36)26(31(3,4)5)33-29(38)41-20-32(6,7)15-10-2/h9-11,13-14,23,25-26H,1-2,12,15-20H2,3-8H3,(H,33,38)/t23-,25+,26-/m1/s1.
What are the key properties of [(3R,5S)-1-[(2S)-2-(2,2-dimethylpent-4-enoxycarbonylamino)-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-prop-2-enyl-1,3-dihydroisoindole-2-carboxylate?
[(3R,5S)-1-[(2S)-2-(2,2-dimethylpent-4-enoxycarbonylamino)-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-prop-2-enyl-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 583.73 g/mol, XLogP of 4.75, 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-dimethylpent-4-enoxycarbonylamino)-3,3-dimethylbutanoyl]-5-methoxycarbonylpyrrolidin-3-yl] 4-prop-2-enyl-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 57407921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).