methyl N-[(2S)-1-[(2S)-2-[5-[(1E)-1-[(3E)-3-[1-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxo-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethylidene]-2-bicyclo[2.2.1]heptanylidene]prop-2-enyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C51H64N8O7 — CID 78322947

About methyl N-[(2S)-1-[(2S)-2-[5-[(1E)-1-[(3E)-3-[1-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxo-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethylidene]-2-bicyclo[2.2.1]heptanylidene]prop-2-enyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[(1E)-1-[(3E)-3-[1-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxo-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethylidene]-2-bicyclo[2.2.1]heptanylidene]prop-2-enyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 78322947) has the molecular formula C51H64N8O7 and a molecular weight of 901.12 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[(1E)-1-[(3E)-3-[1-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxo-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethylidene]-2-bicyclo[2.2.1]heptanylidene]prop-2-enyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S)-2-[5-[(1E)-1-[(3E)-3-[1-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxo-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethylidene]-2-bicyclo[2.2.1]heptanylidene]prop-2-enyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 78322947
• Molecular Formula: C51H64N8O7
• Molecular Weight: 901.12 g/mol
• Exact Mass: 900.49
• IUPAC Name: methyl N-[(2S)-1-[(2S)-2-[5-[(1E)-1-[(3E)-3-[1-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxo-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethylidene]-2-bicyclo[2.2.1]heptanylidene]prop-2-enyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C=C/C(=C1C(=C(/C)c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)c3c2C2CCC3C2=O)\C2CCC\1C2)c1cnc([C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]1
• InChI: InChI=1S/C51H64N8O7/c1-9-30(35-23-52-46(54-35)37-12-10-20-58(37)48(61)43(25(2)3)56-50(63)65-7)40-29-15-14-28(22-29)39(40)27(6)31-16-17-32(42-34-19-18-33(41(31)42)45(34)60)36-24-53-47(55-36)38-13-11-21-59(38)49(62)44(26(4)5)57-51(64)66-8/h9,16-17,23-26,28-29,33-34,37-38,43-44H,1,10-15,18-22H2,2-8H3,(H,52,54)(H,53,55)(H,56,63)(H,57,64)/b39-27+,40-30+/t28?,29?,33?,34?,37-,38-,43-,44-/m0/s1
• InChIKey: NUYITEVWWCFIAU-NMPOANFTSA-N
• XLogP: 8.27
• TPSA: 191.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	901.12
LogP ≤ 5	8.27
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[(1E)-1-[(3E)-3-[1-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxo-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethylidene]-2-bicyclo[2.2.1]heptanylidene]prop-2-enyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[(1E)-1-[(3E)-3-[1-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxo-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethylidene]-2-bicyclo[2.2.1]heptanylidene]prop-2-enyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 78322947) is methyl N-[(2S)-1-[(2S)-2-[5-[(1E)-1-[(3E)-3-[1-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxo-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethylidene]-2-bicyclo[2.2.1]heptanylidene]prop-2-enyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[(1E)-1-[(3E)-3-[1-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxo-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethylidene]-2-bicyclo[2.2.1]heptanylidene]prop-2-enyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[(1E)-1-[(3E)-3-[1-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxo-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethylidene]-2-bicyclo[2.2.1]heptanylidene]prop-2-enyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C=C/C(=C1C(=C(/C)c2ccc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]3)c3c2C2CCC3C2=O)\C2CCC\1C2)c1cnc([C@@H]2CCCN2C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]1.

What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[(1E)-1-[(3E)-3-[1-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxo-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethylidene]-2-bicyclo[2.2.1]heptanylidene]prop-2-enyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is NUYITEVWWCFIAU-NMPOANFTSA-N. The full InChI is InChI=1S/C51H64N8O7/c1-9-30(35-23-52-46(54-35)37-12-10-20-58(37)48(61)43(25(2)3)56-50(63)65-7)40-29-15-14-28(22-29)39(40)27(6)31-16-17-32(42-34-19-18-33(41(31)42)45(34)60)36-24-53-47(55-36)38-13-11-21-59(38)49(62)44(26(4)5)57-51(64)66-8/h9,16-17,23-26,28-29,33-34,37-38,43-44H,1,10-15,18-22H2,2-8H3,(H,52,54)(H,53,55)(H,56,63)(H,57,64)/b39-27+,40-30+/t28?,29?,33?,34?,37-,38-,43-,44-/m0/s1.

What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[(1E)-1-[(3E)-3-[1-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxo-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethylidene]-2-bicyclo[2.2.1]heptanylidene]prop-2-enyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[(2S)-1-[(2S)-2-[5-[(1E)-1-[(3E)-3-[1-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxo-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethylidene]-2-bicyclo[2.2.1]heptanylidene]prop-2-enyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 901.12 g/mol, XLogP of 8.27, 12 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S)-2-[5-[(1E)-1-[(3E)-3-[1-[6-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-11-oxo-3-tricyclo[6.2.1.02,7]undeca-2,4,6-trienyl]ethylidene]-2-bicyclo[2.2.1]heptanylidene]prop-2-enyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 78322947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).