ethane;ethene;methyl N-[(1R)-2-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2H-pyrrol-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;molecular hydrogen

C51H62N8O6 — CID 176530765

About ethane;ethene;methyl N-[(1R)-2-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2H-pyrrol-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;molecular hydrogen

ethane;ethene;methyl N-[(1R)-2-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2H-pyrrol-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;molecular hydrogen (PubChem CID 176530765) has the molecular formula C51H62N8O6 and a molecular weight of 883.11 g/mol. Its IUPAC name is ethane;ethene;methyl N-[(1R)-2-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2H-pyrrol-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;molecular hydrogen.

Molecular Properties

• Compound Name: ethane;ethene;methyl N-[(1R)-2-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2H-pyrrol-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;molecular hydrogen
• PubChem CID: 176530765
• Molecular Formula: C51H62N8O6
• Molecular Weight: 883.11 g/mol
• Exact Mass: 882.48
• IUPAC Name: ethane;ethene;methyl N-[(1R)-2-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2H-pyrrol-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;molecular hydrogen
• SMILES: C=C.CC.COC(=O)N[C@H](C(=O)N1C=C=C[C@H]1c1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c([C@@H]7CCCN7C(=O)[C@H](NC(=O)OC)c7ccccc7)nc65)c4)ccc32)[nH]1)C(C)C.[H][H].[H][H].[H][H].[H][H]
• InChI: InChI=1S/C47H44N8O6.C2H6.C2H4.4H2/c1-26(2)38(52-46(58)60-3)44(56)54-22-8-12-36(54)42-48-34-20-16-30-24-28(14-18-32(30)40(34)50-42)29-15-19-33-31(25-29)17-21-35-41(33)51-43(49-35)37-13-9-23-55(37)45(57)39(53-47(59)61-4)27-10-6-5-7-11-27;2*1-2;;;;/h5-7,10-12,14-22,24-26,36-39H,9,13,23H2,1-4H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59);1-2H3;1-2H2;4*1H/t36-,37-,38-,39+;;;;;;/m0....../s1
• InChIKey: JFCUGMZPIWOHKE-RXJAQRNXSA-N
• XLogP: 10.92
• TPSA: 174.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	883.11
LogP ≤ 5	10.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;ethene;methyl N-[(1R)-2-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2H-pyrrol-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;molecular hydrogen?

The IUPAC name of ethane;ethene;methyl N-[(1R)-2-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2H-pyrrol-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;molecular hydrogen (CID 176530765) is ethane;ethene;methyl N-[(1R)-2-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2H-pyrrol-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;molecular hydrogen.

What is the SMILES notation for ethane;ethene;methyl N-[(1R)-2-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2H-pyrrol-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;molecular hydrogen?

The canonical SMILES for ethane;ethene;methyl N-[(1R)-2-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2H-pyrrol-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;molecular hydrogen is C=C.CC.COC(=O)N[C@H](C(=O)N1C=C=C[C@H]1c1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c([C@@H]7CCCN7C(=O)[C@H](NC(=O)OC)c7ccccc7)nc65)c4)ccc32)[nH]1)C(C)C.[H][H].[H][H].[H][H].[H][H].

What is the InChIKey of ethane;ethene;methyl N-[(1R)-2-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2H-pyrrol-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;molecular hydrogen?

The InChIKey is JFCUGMZPIWOHKE-RXJAQRNXSA-N. The full InChI is InChI=1S/C47H44N8O6.C2H6.C2H4.4H2/c1-26(2)38(52-46(58)60-3)44(56)54-22-8-12-36(54)42-48-34-20-16-30-24-28(14-18-32(30)40(34)50-42)29-15-19-33-31(25-29)17-21-35-41(33)51-43(49-35)37-13-9-23-55(37)45(57)39(53-47(59)61-4)27-10-6-5-7-11-27;2*1-2;;;;/h5-7,10-12,14-22,24-26,36-39H,9,13,23H2,1-4H3,(H,48,50)(H,49,51)(H,52,58)(H,53,59);1-2H3;1-2H2;4*1H/t36-,37-,38-,39+;;;;;;/m0....../s1.

What are the key properties of ethane;ethene;methyl N-[(1R)-2-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2H-pyrrol-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;molecular hydrogen?

ethane;ethene;methyl N-[(1R)-2-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2H-pyrrol-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;molecular hydrogen has a molecular weight of 883.11 g/mol, XLogP of 10.92, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;ethene;methyl N-[(1R)-2-[(2S)-2-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2H-pyrrol-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate;molecular hydrogen is sourced from PubChem (CID 176530765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).