methyl N-[(1R)-2-[(2S,4S)-4-[1-(cyclobut-2-en-1-ylmethoxy)ethenyl]-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-3-methylidenepyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C55H56N8O7 — CID 129108198

About methyl N-[(1R)-2-[(2S,4S)-4-[1-(cyclobut-2-en-1-ylmethoxy)ethenyl]-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-3-methylidenepyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S,4S)-4-[1-(cyclobut-2-en-1-ylmethoxy)ethenyl]-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-3-methylidenepyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 129108198) has the molecular formula C55H56N8O7 and a molecular weight of 941.10 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S,4S)-4-[1-(cyclobut-2-en-1-ylmethoxy)ethenyl]-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-3-methylidenepyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(2S,4S)-4-[1-(cyclobut-2-en-1-ylmethoxy)ethenyl]-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-3-methylidenepyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 129108198
• Molecular Formula: C55H56N8O7
• Molecular Weight: 941.10 g/mol
• Exact Mass: 940.43
• IUPAC Name: methyl N-[(1R)-2-[(2S,4S)-4-[1-(cyclobut-2-en-1-ylmethoxy)ethenyl]-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-3-methylidenepyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: C=C(OCC1C=CC1)[C@@H]1CN(C(=O)[C@H](NC(=O)OC)c2ccccc2)[C@H](c2nc3c(ccc4cc(-c5ccc6c(ccc7[nH]c([C@@H]8CCCN8C(=O)[C@@H](NC(=O)OC)C(C)C)nc76)c5)ccc43)[nH]2)C1=C
• InChI: InChI=1S/C55H56N8O7/c1-30(2)45(60-54(66)68-5)52(64)62-25-11-16-44(62)50-56-42-23-19-37-26-35(17-21-39(37)47(42)58-50)36-18-22-40-38(27-36)20-24-43-48(40)59-51(57-43)49-31(3)41(32(4)70-29-33-12-10-13-33)28-63(49)53(65)46(61-55(67)69-6)34-14-8-7-9-15-34/h7-10,12,14-15,17-24,26-27,30,33,41,44-46,49H,3-4,11,13,16,25,28-29H2,1-2,5-6H3,(H,56,58)(H,57,59)(H,60,66)(H,61,67)/t33?,41-,44+,45+,46-,49+/m1/s1
• InChIKey: HKRFSRKFZTWHIE-KXSCOLSPSA-N
• XLogP: 9.72
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.10
LogP ≤ 5	9.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S,4S)-4-[1-(cyclobut-2-en-1-ylmethoxy)ethenyl]-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-3-methylidenepyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1R)-2-[(2S,4S)-4-[1-(cyclobut-2-en-1-ylmethoxy)ethenyl]-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-3-methylidenepyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 129108198) is methyl N-[(1R)-2-[(2S,4S)-4-[1-(cyclobut-2-en-1-ylmethoxy)ethenyl]-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-3-methylidenepyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1R)-2-[(2S,4S)-4-[1-(cyclobut-2-en-1-ylmethoxy)ethenyl]-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-3-methylidenepyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1R)-2-[(2S,4S)-4-[1-(cyclobut-2-en-1-ylmethoxy)ethenyl]-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-3-methylidenepyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is C=C(OCC1C=CC1)[C@@H]1CN(C(=O)[C@H](NC(=O)OC)c2ccccc2)[C@H](c2nc3c(ccc4cc(-c5ccc6c(ccc7[nH]c([C@@H]8CCCN8C(=O)[C@@H](NC(=O)OC)C(C)C)nc76)c5)ccc43)[nH]2)C1=C.

What is the InChIKey of methyl N-[(1R)-2-[(2S,4S)-4-[1-(cyclobut-2-en-1-ylmethoxy)ethenyl]-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-3-methylidenepyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is HKRFSRKFZTWHIE-KXSCOLSPSA-N. The full InChI is InChI=1S/C55H56N8O7/c1-30(2)45(60-54(66)68-5)52(64)62-25-11-16-44(62)50-56-42-23-19-37-26-35(17-21-39(37)47(42)58-50)36-18-22-40-38(27-36)20-24-43-48(40)59-51(57-43)49-31(3)41(32(4)70-29-33-12-10-13-33)28-63(49)53(65)46(61-55(67)69-6)34-14-8-7-9-15-34/h7-10,12,14-15,17-24,26-27,30,33,41,44-46,49H,3-4,11,13,16,25,28-29H2,1-2,5-6H3,(H,56,58)(H,57,59)(H,60,66)(H,61,67)/t33?,41-,44+,45+,46-,49+/m1/s1.

What are the key properties of methyl N-[(1R)-2-[(2S,4S)-4-[1-(cyclobut-2-en-1-ylmethoxy)ethenyl]-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-3-methylidenepyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

methyl N-[(1R)-2-[(2S,4S)-4-[1-(cyclobut-2-en-1-ylmethoxy)ethenyl]-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-3-methylidenepyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 941.10 g/mol, XLogP of 9.72, 13 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1R)-2-[(2S,4S)-4-[1-(cyclobut-2-en-1-ylmethoxy)ethenyl]-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]-3-methylidenepyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 129108198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).