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

C54H56N8O6 — CID 129108546

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

methyl N-[(2S)-1-[(2S,4R)-2-[7-[2-[(2S,4S)-1-[(2R)-2-(cyclobutanecarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-ethynylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 129108546) has the molecular formula C54H56N8O6 and a molecular weight of 913.09 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S,4R)-2-[7-[2-[(2S,4S)-1-[(2R)-2-(cyclobutanecarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-ethynylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[(2S,4R)-2-[7-[2-[(2S,4S)-1-[(2R)-2-(cyclobutanecarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-ethynylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• PubChem CID: 129108546
• Molecular Formula: C54H56N8O6
• Molecular Weight: 913.09 g/mol
• Exact Mass: 912.43
• IUPAC Name: methyl N-[(2S)-1-[(2S,4R)-2-[7-[2-[(2S,4S)-1-[(2R)-2-(cyclobutanecarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-ethynylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
• SMILES: C#C[C@H]1C[C@@H](c2nc3c(ccc4cc(-c5ccc6c(ccc7[nH]c([C@@H]8C[C@H](COC)CN8C(=O)[C@H](NC(=O)C8CCC8)c8ccccc8)nc76)c5)ccc43)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1
• InChI: InChI=1S/C54H56N8O6/c1-6-31-23-43(61(27-31)52(64)45(30(2)3)60-54(66)68-5)49-55-41-21-17-37-25-35(15-19-39(37)47(41)57-49)36-16-20-40-38(26-36)18-22-42-48(40)58-50(56-42)44-24-32(29-67-4)28-62(44)53(65)46(33-11-8-7-9-12-33)59-51(63)34-13-10-14-34/h1,7-9,11-12,15-22,25-26,30-32,34,43-46H,10,13-14,23-24,27-29H2,2-5H3,(H,55,57)(H,56,58)(H,59,63)(H,60,66)/t31-,32-,43-,44-,45-,46+/m0/s1
• InChIKey: UOFBHHLOPJWICL-IWVYSUFASA-N
• XLogP: 8.51
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	913.09
LogP ≤ 5	8.51
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of methyl N-[(2S)-1-[(2S,4R)-2-[7-[2-[(2S,4S)-1-[(2R)-2-(cyclobutanecarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-ethynylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 129108546) is methyl N-[(2S)-1-[(2S,4R)-2-[7-[2-[(2S,4S)-1-[(2R)-2-(cyclobutanecarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-ethynylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

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

The canonical SMILES for methyl N-[(2S)-1-[(2S,4R)-2-[7-[2-[(2S,4S)-1-[(2R)-2-(cyclobutanecarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-ethynylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is C#C[C@H]1C[C@@H](c2nc3c(ccc4cc(-c5ccc6c(ccc7[nH]c([C@@H]8C[C@H](COC)CN8C(=O)[C@H](NC(=O)C8CCC8)c8ccccc8)nc76)c5)ccc43)[nH]2)N(C(=O)[C@@H](NC(=O)OC)C(C)C)C1.

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

The InChIKey is UOFBHHLOPJWICL-IWVYSUFASA-N. The full InChI is InChI=1S/C54H56N8O6/c1-6-31-23-43(61(27-31)52(64)45(30(2)3)60-54(66)68-5)49-55-41-21-17-37-25-35(15-19-39(37)47(41)57-49)36-16-20-40-38(26-36)18-22-42-48(40)58-50(56-42)44-24-32(29-67-4)28-62(44)53(65)46(33-11-8-7-9-12-33)59-51(63)34-13-10-14-34/h1,7-9,11-12,15-22,25-26,30-32,34,43-46H,10,13-14,23-24,27-29H2,2-5H3,(H,55,57)(H,56,58)(H,59,63)(H,60,66)/t31-,32-,43-,44-,45-,46+/m0/s1.

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

methyl N-[(2S)-1-[(2S,4R)-2-[7-[2-[(2S,4S)-1-[(2R)-2-(cyclobutanecarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-ethynylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 913.09 g/mol, XLogP of 8.51, 12 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[(2S,4R)-2-[7-[2-[(2S,4S)-1-[(2R)-2-(cyclobutanecarbonylamino)-2-phenylacetyl]-4-(methoxymethyl)pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-4-ethynylpyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 129108546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).