methyl N-[(1S)-2-hydroxy-2-[(2R)-2-[6-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]cycloheptyl]-1-phenylethyl]carbamate

C55H55N7O6 — CID 163648650

About methyl N-[(1S)-2-hydroxy-2-[(2R)-2-[6-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]cycloheptyl]-1-phenylethyl]carbamate

methyl N-[(1S)-2-hydroxy-2-[(2R)-2-[6-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]cycloheptyl]-1-phenylethyl]carbamate (PubChem CID 163648650) has the molecular formula C55H55N7O6 and a molecular weight of 910.09 g/mol. Its IUPAC name is methyl N-[(1S)-2-hydroxy-2-[(2R)-2-[6-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]cycloheptyl]-1-phenylethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-2-hydroxy-2-[(2R)-2-[6-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]cycloheptyl]-1-phenylethyl]carbamate
• PubChem CID: 163648650
• Molecular Formula: C55H55N7O6
• Molecular Weight: 910.09 g/mol
• Exact Mass: 909.42
• IUPAC Name: methyl N-[(1S)-2-hydroxy-2-[(2R)-2-[6-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]cycloheptyl]-1-phenylethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)N1CCCC1c1nc2c(ccc3cc(-c4ccc(-c5ccc6nc([C@@H]7CCCCCC7C(O)[C@@H](NC(=O)OC)c7ccccc7)[nH]c6c5)cc4)ccc32)[nH]1)c1ccccc1
• InChI: InChI=1S/C55H55N7O6/c1-67-54(65)60-47(35-13-6-3-7-14-35)50(63)41-17-10-5-11-18-42(41)51-56-43-28-25-38(32-45(43)58-51)34-22-20-33(21-23-34)37-24-27-40-39(31-37)26-29-44-49(40)59-52(57-44)46-19-12-30-62(46)53(64)48(61-55(66)68-2)36-15-8-4-9-16-36/h3-4,6-9,13-16,20-29,31-32,41-42,46-48,50,63H,5,10-12,17-19,30H2,1-2H3,(H,56,58)(H,57,59)(H,60,65)(H,61,66)/t41?,42-,46?,47+,48+,50?/m1/s1
• InChIKey: IKIRYZRLOMELIW-LUBCSNJHSA-N
• XLogP: 10.81
• TPSA: 174.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	910.09
LogP ≤ 5	10.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-2-hydroxy-2-[(2R)-2-[6-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]cycloheptyl]-1-phenylethyl]carbamate?

The IUPAC name of methyl N-[(1S)-2-hydroxy-2-[(2R)-2-[6-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]cycloheptyl]-1-phenylethyl]carbamate (CID 163648650) is methyl N-[(1S)-2-hydroxy-2-[(2R)-2-[6-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]cycloheptyl]-1-phenylethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-2-hydroxy-2-[(2R)-2-[6-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]cycloheptyl]-1-phenylethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-2-hydroxy-2-[(2R)-2-[6-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]cycloheptyl]-1-phenylethyl]carbamate is COC(=O)N[C@H](C(=O)N1CCCC1c1nc2c(ccc3cc(-c4ccc(-c5ccc6nc([C@@H]7CCCCCC7C(O)[C@@H](NC(=O)OC)c7ccccc7)[nH]c6c5)cc4)ccc32)[nH]1)c1ccccc1.

What is the InChIKey of methyl N-[(1S)-2-hydroxy-2-[(2R)-2-[6-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]cycloheptyl]-1-phenylethyl]carbamate?

The InChIKey is IKIRYZRLOMELIW-LUBCSNJHSA-N. The full InChI is InChI=1S/C55H55N7O6/c1-67-54(65)60-47(35-13-6-3-7-14-35)50(63)41-17-10-5-11-18-42(41)51-56-43-28-25-38(32-45(43)58-51)34-22-20-33(21-23-34)37-24-27-40-39(31-37)26-29-44-49(40)59-52(57-44)46-19-12-30-62(46)53(64)48(61-55(66)68-2)36-15-8-4-9-16-36/h3-4,6-9,13-16,20-29,31-32,41-42,46-48,50,63H,5,10-12,17-19,30H2,1-2H3,(H,56,58)(H,57,59)(H,60,65)(H,61,66)/t41?,42-,46?,47+,48+,50?/m1/s1.

What are the key properties of methyl N-[(1S)-2-hydroxy-2-[(2R)-2-[6-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]cycloheptyl]-1-phenylethyl]carbamate?

methyl N-[(1S)-2-hydroxy-2-[(2R)-2-[6-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]cycloheptyl]-1-phenylethyl]carbamate has a molecular weight of 910.09 g/mol, XLogP of 10.81, 11 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-2-hydroxy-2-[(2R)-2-[6-[4-[2-[1-[(2S)-2-(methoxycarbonylamino)-2-phenylacetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]phenyl]-1H-benzimidazol-2-yl]cycloheptyl]-1-phenylethyl]carbamate is sourced from PubChem (CID 163648650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).