methyl N-[1-[4-fluoro-2-[5-[2-[2-[4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-methyl-3H-furo[2,3-f][1]benzofuran-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C39H48F2N8O8 — CID 91082462

IUPACmethyl N-[1-[4-fluoro-2-[5-[2-[2-[4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-methyl-3H-furo[2,3-f][1]benzofuran-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CC(F)CC1c1ncc(-c2cc3cc4c(cc3o2)CC(C)(c2cnc(C3CC(F)CN3C(=O)C(NC(=O)OC)C(C)C)[nH]2)O4)[nH]1)C(C)C
InChIInChI=1S/C39H48F2N8O8/c1-18(2)31(46-37(52)54-6)35(50)48-16-22(40)11-25(48)33-42-14-24(44-33)29-9-20-8-28-21(10-27(20)56-29)13-39(5,57-28)30-15-43-34(45-30)26-12-23(41)17-49(26)36(51)32(19(3)4)47-38(53)55-7/h8-10,14-15,18-19,22-23,25-26,31-32H,11-13,16-17H2,1-7H3,(H,42,44)(H,43,45)(H,46,52)(H,47,53)
InChIKeyUDMKFSYYTYCMHZ-UHFFFAOYSA-N
MW794.86 g/mol
LogP5.38
Rot. Bonds10

About methyl N-[1-[4-fluoro-2-[5-[2-[2-[4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-methyl-3H-furo[2,3-f][1]benzofuran-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[1-[4-fluoro-2-[5-[2-[2-[4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-methyl-3H-furo[2,3-f][1]benzofuran-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 91082462) has the molecular formula C39H48F2N8O8 and a molecular weight of 794.86 g/mol. Its IUPAC name is methyl N-[1-[4-fluoro-2-[5-[2-[2-[4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-methyl-3H-furo[2,3-f][1]benzofuran-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[1-[4-fluoro-2-[5-[2-[2-[4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-methyl-3H-furo[2,3-f][1]benzofuran-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID91082462
Molecular FormulaC39H48F2N8O8
Molecular Weight794.86 g/mol
Exact Mass794.36
IUPAC Namemethyl N-[1-[4-fluoro-2-[5-[2-[2-[4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-methyl-3H-furo[2,3-f][1]benzofuran-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)NC(C(=O)N1CC(F)CC1c1ncc(-c2cc3cc4c(cc3o2)CC(C)(c2cnc(C3CC(F)CN3C(=O)C(NC(=O)OC)C(C)C)[nH]2)O4)[nH]1)C(C)C
InChIInChI=1S/C39H48F2N8O8/c1-18(2)31(46-37(52)54-6)35(50)48-16-22(40)11-25(48)33-42-14-24(44-33)29-9-20-8-28-21(10-27(20)56-29)13-39(5,57-28)30-15-43-34(45-30)26-12-23(41)17-49(26)36(51)32(19(3)4)47-38(53)55-7/h8-10,14-15,18-19,22-23,25-26,31-32H,11-13,16-17H2,1-7H3,(H,42,44)(H,43,45)(H,46,52)(H,47,53)
InChIKeyUDMKFSYYTYCMHZ-UHFFFAOYSA-N
XLogP5.38
TPSA197.01 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.86
LogP ≤ 55.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl N-[1-[4-fluoro-2-[5-[2-[2-[4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-methyl-3H-furo[2,3-f][1]benzofuran-6-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-[4-fluoro-2-[5-[2-[2-[4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-methyl-3H-furo[2,3-f][1]benzofuran-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[1-[4-fluoro-2-[5-[2-[2-[4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-methyl-3H-furo[2,3-f][1]benzofuran-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 91082462) is methyl N-[1-[4-fluoro-2-[5-[2-[2-[4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-methyl-3H-furo[2,3-f][1]benzofuran-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[1-[4-fluoro-2-[5-[2-[2-[4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-methyl-3H-furo[2,3-f][1]benzofuran-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[1-[4-fluoro-2-[5-[2-[2-[4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-methyl-3H-furo[2,3-f][1]benzofuran-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)NC(C(=O)N1CC(F)CC1c1ncc(-c2cc3cc4c(cc3o2)CC(C)(c2cnc(C3CC(F)CN3C(=O)C(NC(=O)OC)C(C)C)[nH]2)O4)[nH]1)C(C)C.
What is the InChIKey of methyl N-[1-[4-fluoro-2-[5-[2-[2-[4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-methyl-3H-furo[2,3-f][1]benzofuran-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is UDMKFSYYTYCMHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48F2N8O8/c1-18(2)31(46-37(52)54-6)35(50)48-16-22(40)11-25(48)33-42-14-24(44-33)29-9-20-8-28-21(10-27(20)56-29)13-39(5,57-28)30-15-43-34(45-30)26-12-23(41)17-49(26)36(51)32(19(3)4)47-38(53)55-7/h8-10,14-15,18-19,22-23,25-26,31-32H,11-13,16-17H2,1-7H3,(H,42,44)(H,43,45)(H,46,52)(H,47,53).
What are the key properties of methyl N-[1-[4-fluoro-2-[5-[2-[2-[4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-methyl-3H-furo[2,3-f][1]benzofuran-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[1-[4-fluoro-2-[5-[2-[2-[4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-methyl-3H-furo[2,3-f][1]benzofuran-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 794.86 g/mol, XLogP of 5.38, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[1-[4-fluoro-2-[5-[2-[2-[4-fluoro-1-[2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-2-methyl-3H-furo[2,3-f][1]benzofuran-6-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 91082462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).