tert-butyl (2S,4S)-2-[7-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate

C45H53N7O6 — CID 146484501

About tert-butyl (2S,4S)-2-[7-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate

tert-butyl (2S,4S)-2-[7-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate (PubChem CID 146484501) has the molecular formula C45H53N7O6 and a molecular weight of 787.96 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[7-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2S,4S)-2-[7-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate
• PubChem CID: 146484501
• Molecular Formula: C45H53N7O6
• Molecular Weight: 787.96 g/mol
• Exact Mass: 787.41
• IUPAC Name: tert-butyl (2S,4S)-2-[7-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate
• SMILES: COC[C@H]1C[C@@H](c2nc3c(ccc4cc(-c5ccc6c(ccc7[nH]c([C@@H]8C[C@H](C)CN8C(=O)C(NC(=O)OC)C(C)C)nc76)c5)ccc43)[nH]2)N(C(=O)OC(C)(C)C)C1
• InChI: InChI=1S/C45H53N7O6/c1-24(2)37(50-43(54)57-8)42(53)51-21-25(3)17-35(51)40-46-33-15-11-29-19-27(9-13-31(29)38(33)48-40)28-10-14-32-30(20-28)12-16-34-39(32)49-41(47-34)36-18-26(23-56-7)22-52(36)44(55)58-45(4,5)6/h9-16,19-20,24-26,35-37H,17-18,21-23H2,1-8H3,(H,46,48)(H,47,49)(H,50,54)/t25-,26-,35-,36-,37?/m0/s1
• InChIKey: YHQZRTZGPJQIJC-RLXDPDQNSA-N
• XLogP: 8.65
• TPSA: 154.77 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	787.96
LogP ≤ 5	8.65
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[7-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate?

The IUPAC name of tert-butyl (2S,4S)-2-[7-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate (CID 146484501) is tert-butyl (2S,4S)-2-[7-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate.

What is the SMILES notation for tert-butyl (2S,4S)-2-[7-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate?

The canonical SMILES for tert-butyl (2S,4S)-2-[7-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate is COC[C@H]1C[C@@H](c2nc3c(ccc4cc(-c5ccc6c(ccc7[nH]c([C@@H]8C[C@H](C)CN8C(=O)C(NC(=O)OC)C(C)C)nc76)c5)ccc43)[nH]2)N(C(=O)OC(C)(C)C)C1.

What is the InChIKey of tert-butyl (2S,4S)-2-[7-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate?

The InChIKey is YHQZRTZGPJQIJC-RLXDPDQNSA-N. The full InChI is InChI=1S/C45H53N7O6/c1-24(2)37(50-43(54)57-8)42(53)51-21-25(3)17-35(51)40-46-33-15-11-29-19-27(9-13-31(29)38(33)48-40)28-10-14-32-30(20-28)12-16-34-39(32)49-41(47-34)36-18-26(23-56-7)22-52(36)44(55)58-45(4,5)6/h9-16,19-20,24-26,35-37H,17-18,21-23H2,1-8H3,(H,46,48)(H,47,49)(H,50,54)/t25-,26-,35-,36-,37?/m0/s1.

What are the key properties of tert-butyl (2S,4S)-2-[7-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate?

tert-butyl (2S,4S)-2-[7-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate has a molecular weight of 787.96 g/mol, XLogP of 8.65, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2S,4S)-2-[7-[2-[(2S,4S)-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]-4-methylpyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-(methoxymethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 146484501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).