methyl N-[(2S)-1-[(2S)-2-[7-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-benzofuran-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C48H52N8O7 — CID 53339773

IUPACmethyl N-[(2S)-1-[(2S)-2-[7-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-benzofuran-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3cc4cc(-c5ccc6c(ccc7[nH]c([C@@H]8CCCN8C(=O)[C@@H](NC(=O)OC)C(C)C)nc76)c5)ccc4o3)cc2[nH]1)C(C)C
InChIInChI=1S/C48H52N8O7/c1-25(2)40(53-47(59)61-5)45(57)55-19-7-9-36(55)43-49-33-16-13-30(23-35(33)51-43)39-24-31-22-28(14-18-38(31)63-39)27-11-15-32-29(21-27)12-17-34-42(32)52-44(50-34)37-10-8-20-56(37)46(58)41(26(3)4)54-48(60)62-6/h11-18,21-26,36-37,40-41H,7-10,19-20H2,1-6H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t36-,37-,40-,41-/m0/s1
InChIKeyXTKRTYIQWLFVBJ-INYRUHCESA-N
MW852.99 g/mol
LogP8.76
Rot. Bonds10

About methyl N-[(2S)-1-[(2S)-2-[7-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-benzofuran-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[7-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-benzofuran-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 53339773) has the molecular formula C48H52N8O7 and a molecular weight of 852.99 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[7-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-benzofuran-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[7-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-benzofuran-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID53339773
Molecular FormulaC48H52N8O7
Molecular Weight852.99 g/mol
Exact Mass852.40
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[7-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-benzofuran-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3cc4cc(-c5ccc6c(ccc7[nH]c([C@@H]8CCCN8C(=O)[C@@H](NC(=O)OC)C(C)C)nc76)c5)ccc4o3)cc2[nH]1)C(C)C
InChIInChI=1S/C48H52N8O7/c1-25(2)40(53-47(59)61-5)45(57)55-19-7-9-36(55)43-49-33-16-13-30(23-35(33)51-43)39-24-31-22-28(14-18-38(31)63-39)27-11-15-32-29(21-27)12-17-34-42(32)52-44(50-34)37-10-8-20-56(37)46(58)41(26(3)4)54-48(60)62-6/h11-18,21-26,36-37,40-41H,7-10,19-20H2,1-6H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t36-,37-,40-,41-/m0/s1
InChIKeyXTKRTYIQWLFVBJ-INYRUHCESA-N
XLogP8.76
TPSA187.78 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.99
LogP ≤ 58.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[(2S)-1-[(2S)-2-[7-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-benzofuran-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[(2S)-2-[7-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-benzofuran-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[7-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-benzofuran-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 53339773) is methyl N-[(2S)-1-[(2S)-2-[7-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-benzofuran-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[7-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-benzofuran-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[7-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-benzofuran-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc(-c3cc4cc(-c5ccc6c(ccc7[nH]c([C@@H]8CCCN8C(=O)[C@@H](NC(=O)OC)C(C)C)nc76)c5)ccc4o3)cc2[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[7-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-benzofuran-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is XTKRTYIQWLFVBJ-INYRUHCESA-N. The full InChI is InChI=1S/C48H52N8O7/c1-25(2)40(53-47(59)61-5)45(57)55-19-7-9-36(55)43-49-33-16-13-30(23-35(33)51-43)39-24-31-22-28(14-18-38(31)63-39)27-11-15-32-29(21-27)12-17-34-42(32)52-44(50-34)37-10-8-20-56(37)46(58)41(26(3)4)54-48(60)62-6/h11-18,21-26,36-37,40-41H,7-10,19-20H2,1-6H3,(H,49,51)(H,50,52)(H,53,59)(H,54,60)/t36-,37-,40-,41-/m0/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[7-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-benzofuran-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[7-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-benzofuran-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 852.99 g/mol, XLogP of 8.76, 10 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[7-[2-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-benzofuran-5-yl]-3H-benzo[e]benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 53339773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).