methyl N-[(1R)-2-[(2S,4S)-4-(cyclohexylmethoxymethyl)-2-[7-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C56H64N8O7 — CID 139302319

About methyl N-[(1R)-2-[(2S,4S)-4-(cyclohexylmethoxymethyl)-2-[7-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S,4S)-4-(cyclohexylmethoxymethyl)-2-[7-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 139302319) has the molecular formula C56H64N8O7 and a molecular weight of 961.18 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S,4S)-4-(cyclohexylmethoxymethyl)-2-[7-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1R)-2-[(2S,4S)-4-(cyclohexylmethoxymethyl)-2-[7-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• PubChem CID: 139302319
• Molecular Formula: C56H64N8O7
• Molecular Weight: 961.18 g/mol
• Exact Mass: 960.49
• IUPAC Name: methyl N-[(1R)-2-[(2S,4S)-4-(cyclohexylmethoxymethyl)-2-[7-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
• SMILES: CC[C@H](C)[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c([C@@H]7C[C@H](COCC8CCCCC8)CN7C(=O)[C@H](NC(=O)OC)c7ccccc7)nc65)c4)ccc32)[nH]1
• InChI: InChI=1S/C56H64N8O7/c1-5-33(2)47(61-55(67)69-3)53(65)63-26-12-17-45(63)51-57-43-24-20-39-28-37(18-22-41(39)49(43)59-51)38-19-23-42-40(29-38)21-25-44-50(42)60-52(58-44)46-27-35(32-71-31-34-13-8-6-9-14-34)30-64(46)54(66)48(62-56(68)70-4)36-15-10-7-11-16-36/h7,10-11,15-16,18-25,28-29,33-35,45-48H,5-6,8-9,12-14,17,26-27,30-32H2,1-4H3,(H,57,59)(H,58,60)(H,61,67)(H,62,68)/t33-,35-,45-,46-,47-,48+/m0/s1
• InChIKey: MKWCAYXSUPMRDE-JFTFLNOOSA-N
• XLogP: 10.43
• TPSA: 183.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	961.18
LogP ≤ 5	10.43
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of methyl N-[(1R)-2-[(2S,4S)-4-(cyclohexylmethoxymethyl)-2-[7-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 139302319) is methyl N-[(1R)-2-[(2S,4S)-4-(cyclohexylmethoxymethyl)-2-[7-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

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

The canonical SMILES for methyl N-[(1R)-2-[(2S,4S)-4-(cyclohexylmethoxymethyl)-2-[7-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is CC[C@H](C)[C@H](NC(=O)OC)C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c([C@@H]7C[C@H](COCC8CCCCC8)CN7C(=O)[C@H](NC(=O)OC)c7ccccc7)nc65)c4)ccc32)[nH]1.

What is the InChIKey of methyl N-[(1R)-2-[(2S,4S)-4-(cyclohexylmethoxymethyl)-2-[7-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?

The InChIKey is MKWCAYXSUPMRDE-JFTFLNOOSA-N. The full InChI is InChI=1S/C56H64N8O7/c1-5-33(2)47(61-55(67)69-3)53(65)63-26-12-17-45(63)51-57-43-24-20-39-28-37(18-22-41(39)49(43)59-51)38-19-23-42-40(29-38)21-25-44-50(42)60-52(58-44)46-27-35(32-71-31-34-13-8-6-9-14-34)30-64(46)54(66)48(62-56(68)70-4)36-15-10-7-11-16-36/h7,10-11,15-16,18-25,28-29,33-35,45-48H,5-6,8-9,12-14,17,26-27,30-32H2,1-4H3,(H,57,59)(H,58,60)(H,61,67)(H,62,68)/t33-,35-,45-,46-,47-,48+/m0/s1.

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

methyl N-[(1R)-2-[(2S,4S)-4-(cyclohexylmethoxymethyl)-2-[7-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 961.18 g/mol, XLogP of 10.43, 14 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-(cyclohexylmethoxymethyl)-2-[7-[2-[(2S)-1-[(2S,3S)-2-(methoxycarbonylamino)-3-methylpentanoyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 139302319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).