methyl N-[1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-[(2-methoxyacetyl)amino]-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C51H56N8O7 — CID 146518744

About methyl N-[1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-[(2-methoxyacetyl)amino]-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-[(2-methoxyacetyl)amino]-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 146518744) has the molecular formula C51H56N8O7 and a molecular weight of 893.06 g/mol. Its IUPAC name is methyl N-[1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-[(2-methoxyacetyl)amino]-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-[(2-methoxyacetyl)amino]-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 146518744
• Molecular Formula: C51H56N8O7
• Molecular Weight: 893.06 g/mol
• Exact Mass: 892.43
• IUPAC Name: methyl N-[1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-[(2-methoxyacetyl)amino]-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: COCC(=O)N[C@@H](C(=O)N1C[C@@H](COC)C[C@H]1c1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c([C@@H]7C[C@H](C)CN7C(=O)C(NC(=O)OC)C(C)C)nc65)c4)ccc32)[nH]1)c1ccccc1
• InChI: InChI=1S/C51H56N8O7/c1-28(2)43(57-51(63)66-6)49(61)58-24-29(3)20-40(58)47-52-38-18-14-34-22-32(12-16-36(34)45(38)55-47)33-13-17-37-35(23-33)15-19-39-46(37)56-48(53-39)41-21-30(26-64-4)25-59(41)50(62)44(54-42(60)27-65-5)31-10-8-7-9-11-31/h7-19,22-23,28-30,40-41,43-44H,20-21,24-27H2,1-6H3,(H,52,55)(H,53,56)(H,54,60)(H,57,63)/t29-,30-,40-,41-,43?,44+/m0/s1
• InChIKey: WWULKEDXGWSAQY-HYPWHMEZSA-N
• XLogP: 7.74
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	893.06
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-[(2-methoxyacetyl)amino]-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The IUPAC name of methyl N-[1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-[(2-methoxyacetyl)amino]-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 146518744) is methyl N-[1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-[(2-methoxyacetyl)amino]-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

What is the SMILES notation for methyl N-[1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-[(2-methoxyacetyl)amino]-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The canonical SMILES for methyl N-[1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-[(2-methoxyacetyl)amino]-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COCC(=O)N[C@@H](C(=O)N1C[C@@H](COC)C[C@H]1c1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c([C@@H]7C[C@H](C)CN7C(=O)C(NC(=O)OC)C(C)C)nc65)c4)ccc32)[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-[(2-methoxyacetyl)amino]-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

The InChIKey is WWULKEDXGWSAQY-HYPWHMEZSA-N. The full InChI is InChI=1S/C51H56N8O7/c1-28(2)43(57-51(63)66-6)49(61)58-24-29(3)20-40(58)47-52-38-18-14-34-22-32(12-16-36(34)45(38)55-47)33-13-17-37-35(23-33)15-19-39-46(37)56-48(53-39)41-21-30(26-64-4)25-59(41)50(62)44(54-42(60)27-65-5)31-10-8-7-9-11-31/h7-19,22-23,28-30,40-41,43-44H,20-21,24-27H2,1-6H3,(H,52,55)(H,53,56)(H,54,60)(H,57,63)/t29-,30-,40-,41-,43?,44+/m0/s1.

What are the key properties of methyl N-[1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-[(2-methoxyacetyl)amino]-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?

methyl N-[1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-[(2-methoxyacetyl)amino]-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 893.06 g/mol, XLogP of 7.74, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2R)-2-[(2-methoxyacetyl)amino]-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-methylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 146518744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).