methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-[2-[(2S)-1-[(2R)-2-phenyl-2-(2,2,2-trifluoroethylamino)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

C47H47F3N8O4 — CID 67683452

IUPACmethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-[2-[(2S)-1-[(2R)-2-phenyl-2-(2,2,2-trifluoroethylamino)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c([C@@H]7CCCN7C(=O)[C@H](NCC(F)(F)F)c7ccccc7)nc65)c4)ccc32)[nH]1)C(C)C
InChIInChI=1S/C47H47F3N8O4/c1-26(2)38(56-46(61)62-3)44(59)57-21-7-11-36(57)42-52-34-19-15-30-23-28(13-17-32(30)40(34)54-42)29-14-18-33-31(24-29)16-20-35-41(33)55-43(53-35)37-12-8-22-58(37)45(60)39(51-25-47(48,49)50)27-9-5-4-6-10-27/h4-6,9-10,13-20,23-24,26,36-39,51H,7-8,11-12,21-22,25H2,1-3H3,(H,52,54)(H,53,55)(H,56,61)/t36-,37-,38-,39+/m0/s1
InChIKeyQPMPDDVJIPPUPY-BTSKBWHGSA-N
MW844.94 g/mol
LogP9.01
Rot. Bonds10

About methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-[2-[(2S)-1-[(2R)-2-phenyl-2-(2,2,2-trifluoroethylamino)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate

methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-[2-[(2S)-1-[(2R)-2-phenyl-2-(2,2,2-trifluoroethylamino)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (PubChem CID 67683452) has the molecular formula C47H47F3N8O4 and a molecular weight of 844.94 g/mol. Its IUPAC name is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-[2-[(2S)-1-[(2R)-2-phenyl-2-(2,2,2-trifluoroethylamino)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-[2-[(2S)-1-[(2R)-2-phenyl-2-(2,2,2-trifluoroethylamino)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
PubChem CID67683452
Molecular FormulaC47H47F3N8O4
Molecular Weight844.94 g/mol
Exact Mass844.37
IUPAC Namemethyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-[2-[(2S)-1-[(2R)-2-phenyl-2-(2,2,2-trifluoroethylamino)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c([C@@H]7CCCN7C(=O)[C@H](NCC(F)(F)F)c7ccccc7)nc65)c4)ccc32)[nH]1)C(C)C
InChIInChI=1S/C47H47F3N8O4/c1-26(2)38(56-46(61)62-3)44(59)57-21-7-11-36(57)42-52-34-19-15-30-23-28(13-17-32(30)40(34)54-42)29-14-18-33-31(24-29)16-20-35-41(33)55-43(53-35)37-12-8-22-58(37)45(60)39(51-25-47(48,49)50)27-9-5-4-6-10-27/h4-6,9-10,13-20,23-24,26,36-39,51H,7-8,11-12,21-22,25H2,1-3H3,(H,52,54)(H,53,55)(H,56,61)/t36-,37-,38-,39+/m0/s1
InChIKeyQPMPDDVJIPPUPY-BTSKBWHGSA-N
XLogP9.01
TPSA148.34 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.94
LogP ≤ 59.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-[2-[(2S)-1-[(2R)-2-phenyl-2-(2,2,2-trifluoroethylamino)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-[2-[(2S)-1-[(2R)-2-phenyl-2-(2,2,2-trifluoroethylamino)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-[2-[(2S)-1-[(2R)-2-phenyl-2-(2,2,2-trifluoroethylamino)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate (CID 67683452) is methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-[2-[(2S)-1-[(2R)-2-phenyl-2-(2,2,2-trifluoroethylamino)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-[2-[(2S)-1-[(2R)-2-phenyl-2-(2,2,2-trifluoroethylamino)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-[2-[(2S)-1-[(2R)-2-phenyl-2-(2,2,2-trifluoroethylamino)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c([C@@H]7CCCN7C(=O)[C@H](NCC(F)(F)F)c7ccccc7)nc65)c4)ccc32)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-[2-[(2S)-1-[(2R)-2-phenyl-2-(2,2,2-trifluoroethylamino)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
The InChIKey is QPMPDDVJIPPUPY-BTSKBWHGSA-N. The full InChI is InChI=1S/C47H47F3N8O4/c1-26(2)38(56-46(61)62-3)44(59)57-21-7-11-36(57)42-52-34-19-15-30-23-28(13-17-32(30)40(34)54-42)29-14-18-33-31(24-29)16-20-35-41(33)55-43(53-35)37-12-8-22-58(37)45(60)39(51-25-47(48,49)50)27-9-5-4-6-10-27/h4-6,9-10,13-20,23-24,26,36-39,51H,7-8,11-12,21-22,25H2,1-3H3,(H,52,54)(H,53,55)(H,56,61)/t36-,37-,38-,39+/m0/s1.
What are the key properties of methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-[2-[(2S)-1-[(2R)-2-phenyl-2-(2,2,2-trifluoroethylamino)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate?
methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-[2-[(2S)-1-[(2R)-2-phenyl-2-(2,2,2-trifluoroethylamino)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate has a molecular weight of 844.94 g/mol, XLogP of 9.01, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-3-methyl-1-oxo-1-[(2S)-2-[7-[2-[(2S)-1-[(2R)-2-phenyl-2-(2,2,2-trifluoroethylamino)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]butan-2-yl]carbamate is sourced from PubChem (CID 67683452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).