methyl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

C46H42N8O7S — CID 121320890

IUPACmethyl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CC=C[C@H]1c1ncc(-c2ccc(-c3cc4sc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)cc4o3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C46H42N8O7S/c1-59-45(57)51-39(29-11-5-3-6-12-29)43(55)53-21-9-15-33(53)41-47-25-31(49-41)27-17-19-28(20-18-27)35-23-38-36(61-35)24-37(62-38)32-26-48-42(50-32)34-16-10-22-54(34)44(56)40(52-46(58)60-2)30-13-7-4-8-14-30/h3-9,11-15,17-20,23-26,33-34,39-40H,10,16,21-22H2,1-2H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t33-,34-,39+,40+/m0/s1
InChIKeyGQKQYHXRJBBIHL-HVQZGMPCSA-N
MW850.96 g/mol
LogP8.24
Rot. Bonds11

About methyl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate

methyl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (PubChem CID 121320890) has the molecular formula C46H42N8O7S and a molecular weight of 850.96 g/mol. Its IUPAC name is methyl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
PubChem CID121320890
Molecular FormulaC46H42N8O7S
Molecular Weight850.96 g/mol
Exact Mass850.29
IUPAC Namemethyl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate
SMILESCOC(=O)N[C@@H](C(=O)N1CC=C[C@H]1c1ncc(-c2ccc(-c3cc4sc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)cc4o3)cc2)[nH]1)c1ccccc1
InChIInChI=1S/C46H42N8O7S/c1-59-45(57)51-39(29-11-5-3-6-12-29)43(55)53-21-9-15-33(53)41-47-25-31(49-41)27-17-19-28(20-18-27)35-23-38-36(61-35)24-37(62-38)32-26-48-42(50-32)34-16-10-22-54(34)44(56)40(52-46(58)60-2)30-13-7-4-8-14-30/h3-9,11-15,17-20,23-26,33-34,39-40H,10,16,21-22H2,1-2H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t33-,34-,39+,40+/m0/s1
InChIKeyGQKQYHXRJBBIHL-HVQZGMPCSA-N
XLogP8.24
TPSA187.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.96
LogP ≤ 58.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze methyl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The IUPAC name of methyl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate (CID 121320890) is methyl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate.
What is the SMILES notation for methyl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The canonical SMILES for methyl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is COC(=O)N[C@@H](C(=O)N1CC=C[C@H]1c1ncc(-c2ccc(-c3cc4sc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](NC(=O)OC)c6ccccc6)[nH]5)cc4o3)cc2)[nH]1)c1ccccc1.
What is the InChIKey of methyl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
The InChIKey is GQKQYHXRJBBIHL-HVQZGMPCSA-N. The full InChI is InChI=1S/C46H42N8O7S/c1-59-45(57)51-39(29-11-5-3-6-12-29)43(55)53-21-9-15-33(53)41-47-25-31(49-41)27-17-19-28(20-18-27)35-23-38-36(61-35)24-37(62-38)32-26-48-42(50-32)34-16-10-22-54(34)44(56)40(52-46(58)60-2)30-13-7-4-8-14-30/h3-9,11-15,17-20,23-26,33-34,39-40H,10,16,21-22H2,1-2H3,(H,47,49)(H,48,50)(H,51,57)(H,52,58)/t33-,34-,39+,40+/m0/s1.
What are the key properties of methyl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate?
methyl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate has a molecular weight of 850.96 g/mol, XLogP of 8.24, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(1R)-2-[(2S)-2-[5-[2-[4-[2-[(2S)-1-[(2R)-2-(methoxycarbonylamino)-2-phenylacetyl]-2,5-dihydropyrrol-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-2-oxo-1-phenylethyl]carbamate is sourced from PubChem (CID 121320890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).