tert-butyl (2S,4S)-2-[[(Z)-2-amino-2-[7-[2-[(2S,5S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-2,3-dihydro-1H-inden-4-yl]ethenyl]iminomethyl]-4-(methoxymethyl)pyrrolidine-1-carboxylate

C46H59N7O7 — CID 122535533

About tert-butyl (2S,4S)-2-[[(Z)-2-amino-2-[7-[2-[(2S,5S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-2,3-dihydro-1H-inden-4-yl]ethenyl]iminomethyl]-4-(methoxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-[[(Z)-2-amino-2-[7-[2-[(2S,5S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-2,3-dihydro-1H-inden-4-yl]ethenyl]iminomethyl]-4-(methoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 122535533) has the molecular formula C46H59N7O7 and a molecular weight of 822.02 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[[(Z)-2-amino-2-[7-[2-[(2S,5S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-2,3-dihydro-1H-inden-4-yl]ethenyl]iminomethyl]-4-(methoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-2-[[(Z)-2-amino-2-[7-[2-[(2S,5S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-2,3-dihydro-1H-inden-4-yl]ethenyl]iminomethyl]-4-(methoxymethyl)pyrrolidine-1-carboxylate
• PubChem CID: 122535533
• Molecular Formula: C46H59N7O7
• Molecular Weight: 822.02 g/mol
• Exact Mass: 821.45
• IUPAC Name: tert-butyl (2S,4S)-2-[[(Z)-2-amino-2-[7-[2-[(2S,5S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-2,3-dihydro-1H-inden-4-yl]ethenyl]iminomethyl]-4-(methoxymethyl)pyrrolidine-1-carboxylate
• SMILES: COC[C@H]1C[C@@H](/C=N/C=C(\N)c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6CC[C@H](C)N6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)nc54)c3)c3c2CCC3)N(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C46H59N7O7/c1-26-12-19-39(53(26)43(54)40(27(2)58-7)51-44(55)59-8)42-49-38-18-14-30-21-29(13-15-33(30)41(38)50-42)32-16-17-36(35-11-9-10-34(32)35)37(47)23-48-22-31-20-28(25-57-6)24-52(31)45(56)60-46(3,4)5/h13-18,21-23,26-28,31,39-40H,9-12,19-20,24-25,47H2,1-8H3,(H,49,50)(H,51,55)/b37-23-,48-22+/t26-,27+,28-,31-,39-,40-/m0/s1
• InChIKey: DMPCXINQKNKXQG-DBHBNHSHSA-N
• XLogP: 7.28
• TPSA: 173.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	822.02
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[[(Z)-2-amino-2-[7-[2-[(2S,5S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-2,3-dihydro-1H-inden-4-yl]ethenyl]iminomethyl]-4-(methoxymethyl)pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4S)-2-[[(Z)-2-amino-2-[7-[2-[(2S,5S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-2,3-dihydro-1H-inden-4-yl]ethenyl]iminomethyl]-4-(methoxymethyl)pyrrolidine-1-carboxylate (CID 122535533) is tert-butyl (2S,4S)-2-[[(Z)-2-amino-2-[7-[2-[(2S,5S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-2,3-dihydro-1H-inden-4-yl]ethenyl]iminomethyl]-4-(methoxymethyl)pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4S)-2-[[(Z)-2-amino-2-[7-[2-[(2S,5S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-2,3-dihydro-1H-inden-4-yl]ethenyl]iminomethyl]-4-(methoxymethyl)pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4S)-2-[[(Z)-2-amino-2-[7-[2-[(2S,5S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-2,3-dihydro-1H-inden-4-yl]ethenyl]iminomethyl]-4-(methoxymethyl)pyrrolidine-1-carboxylate is COC[C@H]1C[C@@H](/C=N/C=C(\N)c2ccc(-c3ccc4c(ccc5[nH]c([C@@H]6CC[C@H](C)N6C(=O)[C@@H](NC(=O)OC)[C@@H](C)OC)nc54)c3)c3c2CCC3)N(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (2S,4S)-2-[[(Z)-2-amino-2-[7-[2-[(2S,5S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-2,3-dihydro-1H-inden-4-yl]ethenyl]iminomethyl]-4-(methoxymethyl)pyrrolidine-1-carboxylate?

The InChIKey is DMPCXINQKNKXQG-DBHBNHSHSA-N. The full InChI is InChI=1S/C46H59N7O7/c1-26-12-19-39(53(26)43(54)40(27(2)58-7)51-44(55)59-8)42-49-38-18-14-30-21-29(13-15-33(30)41(38)50-42)32-16-17-36(35-11-9-10-34(32)35)37(47)23-48-22-31-20-28(25-57-6)24-52(31)45(56)60-46(3,4)5/h13-18,21-23,26-28,31,39-40H,9-12,19-20,24-25,47H2,1-8H3,(H,49,50)(H,51,55)/b37-23-,48-22+/t26-,27+,28-,31-,39-,40-/m0/s1.

What are the key properties of tert-butyl (2S,4S)-2-[[(Z)-2-amino-2-[7-[2-[(2S,5S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-2,3-dihydro-1H-inden-4-yl]ethenyl]iminomethyl]-4-(methoxymethyl)pyrrolidine-1-carboxylate?

tert-butyl (2S,4S)-2-[[(Z)-2-amino-2-[7-[2-[(2S,5S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-2,3-dihydro-1H-inden-4-yl]ethenyl]iminomethyl]-4-(methoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 822.02 g/mol, XLogP of 7.28, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-2-[[(Z)-2-amino-2-[7-[2-[(2S,5S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-5-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-2,3-dihydro-1H-inden-4-yl]ethenyl]iminomethyl]-4-(methoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 122535533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).