methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(1S,2R,4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C43H51N7O7 — CID 70911774

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(1S,2R,4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)C1[C@@H]2CC[C@@H](C2)[C@H]1c1ncc(-c2ccc3c(c2)oc2cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc23)[nH]1)C(C)C
InChIInChI=1S/C43H51N7O7/c1-21(2)36(48-42(53)55-5)38(51)34-25-9-10-26(16-25)35(34)40-45-20-30(47-40)24-12-14-28-27-13-11-23(17-32(27)57-33(28)18-24)29-19-44-39(46-29)31-8-7-15-50(31)41(52)37(22(3)4)49-43(54)56-6/h11-14,17-22,25-26,31,34-37H,7-10,15-16H2,1-6H3,(H,44,46)(H,45,47)(H,48,53)(H,49,54)/t25-,26+,31+,34?,35-,36+,37+/m1/s1
InChIKeyCSENWDFZHGSJJU-LHINEZJLSA-N
MW777.92 g/mol
LogP7.49
Rot. Bonds11

About methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(1S,2R,4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(1S,2R,4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 70911774) has the molecular formula C43H51N7O7 and a molecular weight of 777.92 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(1S,2R,4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(1S,2R,4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID70911774
Molecular FormulaC43H51N7O7
Molecular Weight777.92 g/mol
Exact Mass777.38
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(1S,2R,4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)C1[C@@H]2CC[C@@H](C2)[C@H]1c1ncc(-c2ccc3c(c2)oc2cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc23)[nH]1)C(C)C
InChIInChI=1S/C43H51N7O7/c1-21(2)36(48-42(53)55-5)38(51)34-25-9-10-26(16-25)35(34)40-45-20-30(47-40)24-12-14-28-27-13-11-23(17-32(27)57-33(28)18-24)29-19-44-39(46-29)31-8-7-15-50(31)41(52)37(22(3)4)49-43(54)56-6/h11-14,17-22,25-26,31,34-37H,7-10,15-16H2,1-6H3,(H,44,46)(H,45,47)(H,48,53)(H,49,54)/t25-,26+,31+,34?,35-,36+,37+/m1/s1
InChIKeyCSENWDFZHGSJJU-LHINEZJLSA-N
XLogP7.49
TPSA184.54 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500777.92
LogP ≤ 57.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(1S,2R,4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]dibenzofuran-3-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-[(2S)-1-[(2S)-2-[5-[7-[2-[(1S,2R,4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(1S,2R,4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 70911774) is methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(1S,2R,4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(1S,2R,4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(1S,2R,4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)C1[C@@H]2CC[C@@H](C2)[C@H]1c1ncc(-c2ccc3c(c2)oc2cc(-c4cnc([C@@H]5CCCN5C(=O)[C@@H](NC(=O)OC)C(C)C)[nH]4)ccc23)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(1S,2R,4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is CSENWDFZHGSJJU-LHINEZJLSA-N. The full InChI is InChI=1S/C43H51N7O7/c1-21(2)36(48-42(53)55-5)38(51)34-25-9-10-26(16-25)35(34)40-45-20-30(47-40)24-12-14-28-27-13-11-23(17-32(27)57-33(28)18-24)29-19-44-39(46-29)31-8-7-15-50(31)41(52)37(22(3)4)49-43(54)56-6/h11-14,17-22,25-26,31,34-37H,7-10,15-16H2,1-6H3,(H,44,46)(H,45,47)(H,48,53)(H,49,54)/t25-,26+,31+,34?,35-,36+,37+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(1S,2R,4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(1S,2R,4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 777.92 g/mol, XLogP of 7.49, 11 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-[5-[7-[2-[(1S,2R,4R)-3-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]-2-bicyclo[2.2.1]heptanyl]-1H-imidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 70911774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).