methyl N-[(1R)-1-[2-[fluoro(methoxy)methyl]phenyl]-2-[2-[7-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

C46H45FN8O7 — CID 134269819

IUPACmethyl N-[(1R)-1-[2-[fluoro(methoxy)methyl]phenyl]-2-[2-[7-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)NCC(=O)N1CCCC1c1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c(C7CCCN7C(=O)[C@H](NC(=O)OC)c7ccccc7C(F)OC)nc65)c4)ccc32)[nH]1
InChIInChI=1S/C46H45FN8O7/c1-60-41(47)32-9-5-4-8-31(32)40(53-46(59)62-3)44(57)55-21-7-11-36(55)43-50-34-19-15-28-23-26(13-17-30(28)39(34)52-43)25-12-16-29-27(22-25)14-18-33-38(29)51-42(49-33)35-10-6-20-54(35)37(56)24-48-45(58)61-2/h4-5,8-9,12-19,22-23,35-36,40-41H,6-7,10-11,20-21,24H2,1-3H3,(H,48,58)(H,49,51)(H,50,52)(H,53,59)/t35?,36?,40-,41?/m1/s1
InChIKeyLLSSIHQPLRHTEA-OZZSGPLCSA-N
MW840.91 g/mol
LogP7.81
Rot. Bonds10

About methyl N-[(1R)-1-[2-[fluoro(methoxy)methyl]phenyl]-2-[2-[7-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate

methyl N-[(1R)-1-[2-[fluoro(methoxy)methyl]phenyl]-2-[2-[7-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (PubChem CID 134269819) has the molecular formula C46H45FN8O7 and a molecular weight of 840.91 g/mol. Its IUPAC name is methyl N-[(1R)-1-[2-[fluoro(methoxy)methyl]phenyl]-2-[2-[7-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-1-[2-[fluoro(methoxy)methyl]phenyl]-2-[2-[7-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
PubChem CID134269819
Molecular FormulaC46H45FN8O7
Molecular Weight840.91 g/mol
Exact Mass840.34
IUPAC Namemethyl N-[(1R)-1-[2-[fluoro(methoxy)methyl]phenyl]-2-[2-[7-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate
SMILESCOC(=O)NCC(=O)N1CCCC1c1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c(C7CCCN7C(=O)[C@H](NC(=O)OC)c7ccccc7C(F)OC)nc65)c4)ccc32)[nH]1
InChIInChI=1S/C46H45FN8O7/c1-60-41(47)32-9-5-4-8-31(32)40(53-46(59)62-3)44(57)55-21-7-11-36(55)43-50-34-19-15-28-23-26(13-17-30(28)39(34)52-43)25-12-16-29-27(22-25)14-18-33-38(29)51-42(49-33)35-10-6-20-54(35)37(56)24-48-45(58)61-2/h4-5,8-9,12-19,22-23,35-36,40-41H,6-7,10-11,20-21,24H2,1-3H3,(H,48,58)(H,49,51)(H,50,52)(H,53,59)/t35?,36?,40-,41?/m1/s1
InChIKeyLLSSIHQPLRHTEA-OZZSGPLCSA-N
XLogP7.81
TPSA183.87 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500840.91
LogP ≤ 57.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[(1R)-1-[2-[fluoro(methoxy)methyl]phenyl]-2-[2-[7-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-1-[2-[fluoro(methoxy)methyl]phenyl]-2-[2-[7-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The IUPAC name of methyl N-[(1R)-1-[2-[fluoro(methoxy)methyl]phenyl]-2-[2-[7-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate (CID 134269819) is methyl N-[(1R)-1-[2-[fluoro(methoxy)methyl]phenyl]-2-[2-[7-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate.
What is the SMILES notation for methyl N-[(1R)-1-[2-[fluoro(methoxy)methyl]phenyl]-2-[2-[7-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-1-[2-[fluoro(methoxy)methyl]phenyl]-2-[2-[7-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is COC(=O)NCC(=O)N1CCCC1c1nc2c(ccc3cc(-c4ccc5c(ccc6[nH]c(C7CCCN7C(=O)[C@H](NC(=O)OC)c7ccccc7C(F)OC)nc65)c4)ccc32)[nH]1.
What is the InChIKey of methyl N-[(1R)-1-[2-[fluoro(methoxy)methyl]phenyl]-2-[2-[7-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
The InChIKey is LLSSIHQPLRHTEA-OZZSGPLCSA-N. The full InChI is InChI=1S/C46H45FN8O7/c1-60-41(47)32-9-5-4-8-31(32)40(53-46(59)62-3)44(57)55-21-7-11-36(55)43-50-34-19-15-28-23-26(13-17-30(28)39(34)52-43)25-12-16-29-27(22-25)14-18-33-38(29)51-42(49-33)35-10-6-20-54(35)37(56)24-48-45(58)61-2/h4-5,8-9,12-19,22-23,35-36,40-41H,6-7,10-11,20-21,24H2,1-3H3,(H,48,58)(H,49,51)(H,50,52)(H,53,59)/t35?,36?,40-,41?/m1/s1.
What are the key properties of methyl N-[(1R)-1-[2-[fluoro(methoxy)methyl]phenyl]-2-[2-[7-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate?
methyl N-[(1R)-1-[2-[fluoro(methoxy)methyl]phenyl]-2-[2-[7-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate has a molecular weight of 840.91 g/mol, XLogP of 7.81, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-1-[2-[fluoro(methoxy)methyl]phenyl]-2-[2-[7-[2-[1-[2-(methoxycarbonylamino)acetyl]pyrrolidin-2-yl]-3H-benzo[e]benzimidazol-7-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-2-oxoethyl]carbamate is sourced from PubChem (CID 134269819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).