methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(3S,14R,16S)-2,5-dioxo-3-propan-2-yl-6,13-dioxa-1,4-diazabicyclo[12.2.1]heptadecan-16-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

C47H58N8O8 — CID 127051398

IUPACmethyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(3S,14R,16S)-2,5-dioxo-3-propan-2-yl-6,13-dioxa-1,4-diazabicyclo[12.2.1]heptadecan-16-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3oc(-c4ccc(-c5cnc([C@@H]6C[C@@H]7CN6C(=O)[C@H](C(C)C)NC(=O)OCCCCCCO7)[nH]5)cc4)cc3c2)[nH]1)C(C)C
InChIInChI=1S/C47H58N8O8/c1-27(2)40(52-46(58)60-5)44(56)54-18-10-11-36(54)42-48-25-35(51-42)31-16-17-38-32(21-31)22-39(63-38)30-14-12-29(13-15-30)34-24-49-43(50-34)37-23-33-26-55(37)45(57)41(28(3)4)53-47(59)62-20-9-7-6-8-19-61-33/h12-17,21-22,24-25,27-28,33,36-37,40-41H,6-11,18-20,23,26H2,1-5H3,(H,48,51)(H,49,50)(H,52,58)(H,53,59)/t33-,36+,37+,40+,41+/m1/s1
InChIKeyXEUNGPJLHDBDLL-FBJYALBDSA-N
MW863.03 g/mol
LogP7.91
Rot. Bonds9

About methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(3S,14R,16S)-2,5-dioxo-3-propan-2-yl-6,13-dioxa-1,4-diazabicyclo[12.2.1]heptadecan-16-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate

methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(3S,14R,16S)-2,5-dioxo-3-propan-2-yl-6,13-dioxa-1,4-diazabicyclo[12.2.1]heptadecan-16-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 127051398) has the molecular formula C47H58N8O8 and a molecular weight of 863.03 g/mol. Its IUPAC name is methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(3S,14R,16S)-2,5-dioxo-3-propan-2-yl-6,13-dioxa-1,4-diazabicyclo[12.2.1]heptadecan-16-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-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-[2-[4-[2-[(3S,14R,16S)-2,5-dioxo-3-propan-2-yl-6,13-dioxa-1,4-diazabicyclo[12.2.1]heptadecan-16-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID127051398
Molecular FormulaC47H58N8O8
Molecular Weight863.03 g/mol
Exact Mass862.44
IUPAC Namemethyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(3S,14R,16S)-2,5-dioxo-3-propan-2-yl-6,13-dioxa-1,4-diazabicyclo[12.2.1]heptadecan-16-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3oc(-c4ccc(-c5cnc([C@@H]6C[C@@H]7CN6C(=O)[C@H](C(C)C)NC(=O)OCCCCCCO7)[nH]5)cc4)cc3c2)[nH]1)C(C)C
InChIInChI=1S/C47H58N8O8/c1-27(2)40(52-46(58)60-5)44(56)54-18-10-11-36(54)42-48-25-35(51-42)31-16-17-38-32(21-31)22-39(63-38)30-14-12-29(13-15-30)34-24-49-43(50-34)37-23-33-26-55(37)45(57)41(28(3)4)53-47(59)62-20-9-7-6-8-19-61-33/h12-17,21-22,24-25,27-28,33,36-37,40-41H,6-11,18-20,23,26H2,1-5H3,(H,48,51)(H,49,50)(H,52,58)(H,53,59)/t33-,36+,37+,40+,41+/m1/s1
InChIKeyXEUNGPJLHDBDLL-FBJYALBDSA-N
XLogP7.91
TPSA197.01 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.03
LogP ≤ 57.91
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(3S,14R,16S)-2,5-dioxo-3-propan-2-yl-6,13-dioxa-1,4-diazabicyclo[12.2.1]heptadecan-16-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-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-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(3S,14R,16S)-2,5-dioxo-3-propan-2-yl-6,13-dioxa-1,4-diazabicyclo[12.2.1]heptadecan-16-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-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-[2-[4-[2-[(3S,14R,16S)-2,5-dioxo-3-propan-2-yl-6,13-dioxa-1,4-diazabicyclo[12.2.1]heptadecan-16-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate (CID 127051398) is methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(3S,14R,16S)-2,5-dioxo-3-propan-2-yl-6,13-dioxa-1,4-diazabicyclo[12.2.1]heptadecan-16-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-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-[2-[4-[2-[(3S,14R,16S)-2,5-dioxo-3-propan-2-yl-6,13-dioxa-1,4-diazabicyclo[12.2.1]heptadecan-16-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-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-[2-[4-[2-[(3S,14R,16S)-2,5-dioxo-3-propan-2-yl-6,13-dioxa-1,4-diazabicyclo[12.2.1]heptadecan-16-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3oc(-c4ccc(-c5cnc([C@@H]6C[C@@H]7CN6C(=O)[C@H](C(C)C)NC(=O)OCCCCCCO7)[nH]5)cc4)cc3c2)[nH]1)C(C)C.
What is the InChIKey of methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(3S,14R,16S)-2,5-dioxo-3-propan-2-yl-6,13-dioxa-1,4-diazabicyclo[12.2.1]heptadecan-16-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is XEUNGPJLHDBDLL-FBJYALBDSA-N. The full InChI is InChI=1S/C47H58N8O8/c1-27(2)40(52-46(58)60-5)44(56)54-18-10-11-36(54)42-48-25-35(51-42)31-16-17-38-32(21-31)22-39(63-38)30-14-12-29(13-15-30)34-24-49-43(50-34)37-23-33-26-55(37)45(57)41(28(3)4)53-47(59)62-20-9-7-6-8-19-61-33/h12-17,21-22,24-25,27-28,33,36-37,40-41H,6-11,18-20,23,26H2,1-5H3,(H,48,51)(H,49,50)(H,52,58)(H,53,59)/t33-,36+,37+,40+,41+/m1/s1.
What are the key properties of methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(3S,14R,16S)-2,5-dioxo-3-propan-2-yl-6,13-dioxa-1,4-diazabicyclo[12.2.1]heptadecan-16-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate?
methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(3S,14R,16S)-2,5-dioxo-3-propan-2-yl-6,13-dioxa-1,4-diazabicyclo[12.2.1]heptadecan-16-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 863.03 g/mol, XLogP of 7.91, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S)-1-[(2S)-2-[5-[2-[4-[2-[(3S,14R,16S)-2,5-dioxo-3-propan-2-yl-6,13-dioxa-1,4-diazabicyclo[12.2.1]heptadecan-16-yl]-1H-imidazol-5-yl]phenyl]-1-benzofuran-5-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 127051398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).