methyl N-[1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-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

C47H56N8O8 — CID 146519048

About methyl N-[1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-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-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-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 146519048) has the molecular formula C47H56N8O8 and a molecular weight of 861.01 g/mol. Its IUPAC name is methyl N-[1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-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-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-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: 146519048
• Molecular Formula: C47H56N8O8
• Molecular Weight: 861.01 g/mol
• Exact Mass: 860.42
• IUPAC Name: methyl N-[1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-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: 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)[C@@H](NC(=O)OC)[C@@H](C)OC)C1
• InChI: InChI=1S/C47H56N8O8/c1-24(2)38(52-46(58)62-7)44(56)54-21-25(3)17-36(54)42-48-34-15-11-30-19-28(9-13-32(30)40(34)50-42)29-10-14-33-31(20-29)12-16-35-41(33)51-43(49-35)37-18-27(23-60-5)22-55(37)45(57)39(26(4)61-6)53-47(59)63-8/h9-16,19-20,24-27,36-39H,17-18,21-23H2,1-8H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59)/t25-,26+,27-,36-,37-,38?,39-/m0/s1
• InChIKey: GXSHQPDBBHGZQM-VUFUYIHWSA-N
• XLogP: 7.00
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	861.01
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-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-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-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 146519048) is methyl N-[1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-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-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-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-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-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 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)[C@@H](NC(=O)OC)[C@@H](C)OC)C1.

What is the InChIKey of methyl N-[1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-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 GXSHQPDBBHGZQM-VUFUYIHWSA-N. The full InChI is InChI=1S/C47H56N8O8/c1-24(2)38(52-46(58)62-7)44(56)54-21-25(3)17-36(54)42-48-34-15-11-30-19-28(9-13-32(30)40(34)50-42)29-10-14-33-31(20-29)12-16-35-41(33)51-43(49-35)37-18-27(23-60-5)22-55(37)45(57)39(26(4)61-6)53-47(59)63-8/h9-16,19-20,24-27,36-39H,17-18,21-23H2,1-8H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59)/t25-,26+,27-,36-,37-,38?,39-/m0/s1.

What are the key properties of methyl N-[1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-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-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-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 861.01 g/mol, XLogP of 7.00, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[1-[(2S,4S)-2-[7-[2-[(2S,4S)-1-[(2S,3R)-3-methoxy-2-(methoxycarbonylamino)butanoyl]-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 146519048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).