[(1S)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid

C46H53FN8O9 — CID 66832986

IUPAC[(1S)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3oc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](C6CCOCC6)N(C)C(=O)O)[nH]5)cc4F)cc3c2)[nH]1)C1CCOCC1
InChIInChI=1S/C46H53FN8O9/c1-53(46(59)60)40(27-13-19-63-20-14-27)44(57)55-16-4-6-36(55)42-49-25-34(51-42)29-7-9-31(32(47)22-29)38-23-30-21-28(8-10-37(30)64-38)33-24-48-41(50-33)35-5-3-15-54(35)43(56)39(52-45(58)61-2)26-11-17-62-18-12-26/h7-10,21-27,35-36,39-40H,3-6,11-20H2,1-2H3,(H,48,50)(H,49,51)(H,52,58)(H,59,60)/t35-,36-,39-,40-/m0/s1
InChIKeyBOSHUQJFIYNMEC-KEAHXZLPSA-N
MW880.97 g/mol
LogP6.90
Rot. Bonds11

About [(1S)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid

[(1S)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid (PubChem CID 66832986) has the molecular formula C46H53FN8O9 and a molecular weight of 880.97 g/mol. Its IUPAC name is [(1S)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid.

Molecular Properties

Compound Name[(1S)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid
PubChem CID66832986
Molecular FormulaC46H53FN8O9
Molecular Weight880.97 g/mol
Exact Mass880.39
IUPAC Name[(1S)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3oc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](C6CCOCC6)N(C)C(=O)O)[nH]5)cc4F)cc3c2)[nH]1)C1CCOCC1
InChIInChI=1S/C46H53FN8O9/c1-53(46(59)60)40(27-13-19-63-20-14-27)44(57)55-16-4-6-36(55)42-49-25-34(51-42)29-7-9-31(32(47)22-29)38-23-30-21-28(8-10-37(30)64-38)33-24-48-41(50-33)35-5-3-15-54(35)43(56)39(52-45(58)61-2)26-11-17-62-18-12-26/h7-10,21-27,35-36,39-40H,3-6,11-20H2,1-2H3,(H,48,50)(H,49,51)(H,52,58)(H,59,60)/t35-,36-,39-,40-/m0/s1
InChIKeyBOSHUQJFIYNMEC-KEAHXZLPSA-N
XLogP6.90
TPSA208.45 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.97
LogP ≤ 56.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [(1S)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1S)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid?
The IUPAC name of [(1S)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid (CID 66832986) is [(1S)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid.
What is the SMILES notation for [(1S)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid?
The canonical SMILES for [(1S)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1ncc(-c2ccc3oc(-c4ccc(-c5cnc([C@@H]6CCCN6C(=O)[C@H](C6CCOCC6)N(C)C(=O)O)[nH]5)cc4F)cc3c2)[nH]1)C1CCOCC1.
What is the InChIKey of [(1S)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid?
The InChIKey is BOSHUQJFIYNMEC-KEAHXZLPSA-N. The full InChI is InChI=1S/C46H53FN8O9/c1-53(46(59)60)40(27-13-19-63-20-14-27)44(57)55-16-4-6-36(55)42-49-25-34(51-42)29-7-9-31(32(47)22-29)38-23-30-21-28(8-10-37(30)64-38)33-24-48-41(50-33)35-5-3-15-54(35)43(56)39(52-45(58)61-2)26-11-17-62-18-12-26/h7-10,21-27,35-36,39-40H,3-6,11-20H2,1-2H3,(H,48,50)(H,49,51)(H,52,58)(H,59,60)/t35-,36-,39-,40-/m0/s1.
What are the key properties of [(1S)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid?
[(1S)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid has a molecular weight of 880.97 g/mol, XLogP of 6.90, 11 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-2-[(2S)-2-[5-[3-fluoro-4-[5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-2-(oxan-4-yl)acetyl]pyrrolidin-2-yl]-1H-imidazol-5-yl]-1-benzofuran-2-yl]phenyl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-methylcarbamic acid is sourced from PubChem (CID 66832986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).