methyl N-[1-[2-[5-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C40H48N8O7S — CID 76755569

IUPACmethyl N-[1-[2-[5-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3cc4sc(-c5cnc(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)cc4o3)cc2)[nH]1)C(C)C
InChIInChI=1S/C40H48N8O7S/c1-21(2)33(45-39(51)53-5)37(49)47-15-7-9-27(47)35-41-19-25(43-35)23-11-13-24(14-12-23)29-17-32-30(55-29)18-31(56-32)26-20-42-36(44-26)28-10-8-16-48(28)38(50)34(22(3)4)46-40(52)54-6/h11-14,17-22,27-28,33-34H,7-10,15-16H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)
InChIKeyUWUZAGBBFWXHNQ-UHFFFAOYSA-N
MW784.94 g/mol
LogP7.03
Rot. Bonds11

About methyl N-[1-[2-[5-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[2-[5-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 76755569) has the molecular formula C40H48N8O7S and a molecular weight of 784.94 g/mol. Its IUPAC name is methyl N-[1-[2-[5-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[2-[5-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID76755569
Molecular FormulaC40H48N8O7S
Molecular Weight784.94 g/mol
Exact Mass784.34
IUPAC Namemethyl N-[1-[2-[5-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3cc4sc(-c5cnc(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)cc4o3)cc2)[nH]1)C(C)C
InChIInChI=1S/C40H48N8O7S/c1-21(2)33(45-39(51)53-5)37(49)47-15-7-9-27(47)35-41-19-25(43-35)23-11-13-24(14-12-23)29-17-32-30(55-29)18-31(56-32)26-20-42-36(44-26)28-10-8-16-48(28)38(50)34(22(3)4)46-40(52)54-6/h11-14,17-22,27-28,33-34H,7-10,15-16H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52)
InChIKeyUWUZAGBBFWXHNQ-UHFFFAOYSA-N
XLogP7.03
TPSA187.78 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500784.94
LogP ≤ 57.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl N-[1-[2-[5-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[1-[2-[5-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[2-[5-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 76755569) is methyl N-[1-[2-[5-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[2-[5-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[2-[5-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CCCC1c1ncc(-c2ccc(-c3cc4sc(-c5cnc(C6CCCN6C(=O)C(NC(=O)OC)C(C)C)[nH]5)cc4o3)cc2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[1-[2-[5-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is UWUZAGBBFWXHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H48N8O7S/c1-21(2)33(45-39(51)53-5)37(49)47-15-7-9-27(47)35-41-19-25(43-35)23-11-13-24(14-12-23)29-17-32-30(55-29)18-31(56-32)26-20-42-36(44-26)28-10-8-16-48(28)38(50)34(22(3)4)46-40(52)54-6/h11-14,17-22,27-28,33-34H,7-10,15-16H2,1-6H3,(H,41,43)(H,42,44)(H,45,51)(H,46,52).
What are the key properties of methyl N-[1-[2-[5-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[1-[2-[5-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 784.94 g/mol, XLogP of 7.03, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[2-[5-[2-[4-[2-[1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]phenyl]thieno[3,2-b]furan-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 76755569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).