methyl N-[2-[(2S,5S)-2-[7-[7-[2-[(2S,5R)-5-[(methoxycarbonylamino)methyl]-1-[2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

C51H62N8O8 — CID 145150351

About methyl N-[2-[(2S,5S)-2-[7-[7-[2-[(2S,5R)-5-[(methoxycarbonylamino)methyl]-1-[2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate

methyl N-[2-[(2S,5S)-2-[7-[7-[2-[(2S,5R)-5-[(methoxycarbonylamino)methyl]-1-[2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (PubChem CID 145150351) has the molecular formula C51H62N8O8 and a molecular weight of 915.10 g/mol. Its IUPAC name is methyl N-[2-[(2S,5S)-2-[7-[7-[2-[(2S,5R)-5-[(methoxycarbonylamino)methyl]-1-[2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[2-[(2S,5S)-2-[7-[7-[2-[(2S,5R)-5-[(methoxycarbonylamino)methyl]-1-[2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• PubChem CID: 145150351
• Molecular Formula: C51H62N8O8
• Molecular Weight: 915.10 g/mol
• Exact Mass: 914.47
• IUPAC Name: methyl N-[2-[(2S,5S)-2-[7-[7-[2-[(2S,5R)-5-[(methoxycarbonylamino)methyl]-1-[2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate
• SMILES: COC(=O)NC[C@H]1CC[C@@H](c2ncc(-c3ccc(-c4ccc5c(ccc6[nH]c([C@@H]7CC[C@H](C)N7C(=O)C(NC(=O)OC)C7CCOCC7)nc65)c4)c4c3CCC4)[nH]2)N1C(=O)CC1CCOCC1
• InChI: InChI=1S/C51H62N8O8/c1-29-7-15-43(58(29)49(61)45(57-51(63)65-3)31-19-23-67-24-20-31)48-54-40-14-9-33-26-32(8-11-36(33)46(40)56-48)35-12-13-39(38-6-4-5-37(35)38)41-28-52-47(55-41)42-16-10-34(27-53-50(62)64-2)59(42)44(60)25-30-17-21-66-22-18-30/h8-9,11-14,26,28-31,34,42-43,45H,4-7,10,15-25,27H2,1-3H3,(H,52,55)(H,53,62)(H,54,56)(H,57,63)/t29-,34+,42-,43-,45?/m0/s1
• InChIKey: OLFFLCFWFBUHCE-GRMBJOCUSA-N
• XLogP: 7.67
• TPSA: 193.10 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	915.10
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl N-[2-[(2S,5S)-2-[7-[7-[2-[(2S,5R)-5-[(methoxycarbonylamino)methyl]-1-[2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[2-[(2S,5S)-2-[7-[7-[2-[(2S,5R)-5-[(methoxycarbonylamino)methyl]-1-[2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate (CID 145150351) is methyl N-[2-[(2S,5S)-2-[7-[7-[2-[(2S,5R)-5-[(methoxycarbonylamino)methyl]-1-[2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[2-[(2S,5S)-2-[7-[7-[2-[(2S,5R)-5-[(methoxycarbonylamino)methyl]-1-[2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[2-[(2S,5S)-2-[7-[7-[2-[(2S,5R)-5-[(methoxycarbonylamino)methyl]-1-[2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is COC(=O)NC[C@H]1CC[C@@H](c2ncc(-c3ccc(-c4ccc5c(ccc6[nH]c([C@@H]7CC[C@H](C)N7C(=O)C(NC(=O)OC)C7CCOCC7)nc65)c4)c4c3CCC4)[nH]2)N1C(=O)CC1CCOCC1.

What is the InChIKey of methyl N-[2-[(2S,5S)-2-[7-[7-[2-[(2S,5R)-5-[(methoxycarbonylamino)methyl]-1-[2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

The InChIKey is OLFFLCFWFBUHCE-GRMBJOCUSA-N. The full InChI is InChI=1S/C51H62N8O8/c1-29-7-15-43(58(29)49(61)45(57-51(63)65-3)31-19-23-67-24-20-31)48-54-40-14-9-33-26-32(8-11-36(33)46(40)56-48)35-12-13-39(38-6-4-5-37(35)38)41-28-52-47(55-41)42-16-10-34(27-53-50(62)64-2)59(42)44(60)25-30-17-21-66-22-18-30/h8-9,11-14,26,28-31,34,42-43,45H,4-7,10,15-25,27H2,1-3H3,(H,52,55)(H,53,62)(H,54,56)(H,57,63)/t29-,34+,42-,43-,45?/m0/s1.

What are the key properties of methyl N-[2-[(2S,5S)-2-[7-[7-[2-[(2S,5R)-5-[(methoxycarbonylamino)methyl]-1-[2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate?

methyl N-[2-[(2S,5S)-2-[7-[7-[2-[(2S,5R)-5-[(methoxycarbonylamino)methyl]-1-[2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate has a molecular weight of 915.10 g/mol, XLogP of 7.67, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[2-[(2S,5S)-2-[7-[7-[2-[(2S,5R)-5-[(methoxycarbonylamino)methyl]-1-[2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2,3-dihydro-1H-inden-4-yl]-3H-benzo[e]benzimidazol-2-yl]-5-methylpyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]carbamate is sourced from PubChem (CID 145150351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).