[(2S)-1-[(2S)-2-[5-fluoro-6-[(2R,5S)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-(4-phenylpiperidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

C55H66F2N12O6 — CID 87082934

IUPAC[(2S)-1-[(2S)-2-[5-fluoro-6-[(2R,5S)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-(4-phenylpiperidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc(F)c([C@@H]3CC[C@H](c4cc5[nH]c([C@@H]6CCCN6C(=O)[C@H](C(C)C)N(C)C(=O)O)nc5cc4F)N3c3cnc(N4CCC(c5ccccc5)CC4)nc3)cc2[nH]1)C(C)C
InChIInChI=1S/C55H66F2N12O6/c1-30(2)47(64-54(72)75-6)51(70)67-20-10-14-45(67)49-60-39-24-35(37(56)26-41(39)62-49)43-16-17-44(69(43)34-28-58-53(59-29-34)66-22-18-33(19-23-66)32-12-8-7-9-13-32)36-25-40-42(27-38(36)57)63-50(61-40)46-15-11-21-68(46)52(71)48(31(3)4)65(5)55(73)74/h7-9,12-13,24-31,33,43-48H,10-11,14-23H2,1-6H3,(H,60,62)(H,61,63)(H,64,72)(H,73,74)/t43-,44+,45-,46-,47-,48-/m0/s1
InChIKeyCVEDOYXYKRIGRD-CMQHVYLOSA-N
MW1029.21 g/mol
LogP9.32
Rot. Bonds13

About [(2S)-1-[(2S)-2-[5-fluoro-6-[(2R,5S)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-(4-phenylpiperidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid

[(2S)-1-[(2S)-2-[5-fluoro-6-[(2R,5S)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-(4-phenylpiperidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 87082934) has the molecular formula C55H66F2N12O6 and a molecular weight of 1029.21 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-fluoro-6-[(2R,5S)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-(4-phenylpiperidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-[5-fluoro-6-[(2R,5S)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-(4-phenylpiperidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
PubChem CID87082934
Molecular FormulaC55H66F2N12O6
Molecular Weight1029.21 g/mol
Exact Mass1028.52
IUPAC Name[(2S)-1-[(2S)-2-[5-fluoro-6-[(2R,5S)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-(4-phenylpiperidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc(F)c([C@@H]3CC[C@H](c4cc5[nH]c([C@@H]6CCCN6C(=O)[C@H](C(C)C)N(C)C(=O)O)nc5cc4F)N3c3cnc(N4CCC(c5ccccc5)CC4)nc3)cc2[nH]1)C(C)C
InChIInChI=1S/C55H66F2N12O6/c1-30(2)47(64-54(72)75-6)51(70)67-20-10-14-45(67)49-60-39-24-35(37(56)26-41(39)62-49)43-16-17-44(69(43)34-28-58-53(59-29-34)66-22-18-33(19-23-66)32-12-8-7-9-13-32)36-25-40-42(27-38(36)57)63-50(61-40)46-15-11-21-68(46)52(71)48(31(3)4)65(5)55(73)74/h7-9,12-13,24-31,33,43-48H,10-11,14-23H2,1-6H3,(H,60,62)(H,61,63)(H,64,72)(H,73,74)/t43-,44+,45-,46-,47-,48-/m0/s1
InChIKeyCVEDOYXYKRIGRD-CMQHVYLOSA-N
XLogP9.32
TPSA209.11 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001029.21
LogP ≤ 59.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Analyze [(2S)-1-[(2S)-2-[5-fluoro-6-[(2R,5S)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-(4-phenylpiperidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[5-fluoro-6-[(2R,5S)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-(4-phenylpiperidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?
The IUPAC name of [(2S)-1-[(2S)-2-[5-fluoro-6-[(2R,5S)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-(4-phenylpiperidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (CID 87082934) is [(2S)-1-[(2S)-2-[5-fluoro-6-[(2R,5S)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-(4-phenylpiperidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.
What is the SMILES notation for [(2S)-1-[(2S)-2-[5-fluoro-6-[(2R,5S)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-(4-phenylpiperidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?
The canonical SMILES for [(2S)-1-[(2S)-2-[5-fluoro-6-[(2R,5S)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-(4-phenylpiperidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2cc(F)c([C@@H]3CC[C@H](c4cc5[nH]c([C@@H]6CCCN6C(=O)[C@H](C(C)C)N(C)C(=O)O)nc5cc4F)N3c3cnc(N4CCC(c5ccccc5)CC4)nc3)cc2[nH]1)C(C)C.
What is the InChIKey of [(2S)-1-[(2S)-2-[5-fluoro-6-[(2R,5S)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-(4-phenylpiperidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?
The InChIKey is CVEDOYXYKRIGRD-CMQHVYLOSA-N. The full InChI is InChI=1S/C55H66F2N12O6/c1-30(2)47(64-54(72)75-6)51(70)67-20-10-14-45(67)49-60-39-24-35(37(56)26-41(39)62-49)43-16-17-44(69(43)34-28-58-53(59-29-34)66-22-18-33(19-23-66)32-12-8-7-9-13-32)36-25-40-42(27-38(36)57)63-50(61-40)46-15-11-21-68(46)52(71)48(31(3)4)65(5)55(73)74/h7-9,12-13,24-31,33,43-48H,10-11,14-23H2,1-6H3,(H,60,62)(H,61,63)(H,64,72)(H,73,74)/t43-,44+,45-,46-,47-,48-/m0/s1.
What are the key properties of [(2S)-1-[(2S)-2-[5-fluoro-6-[(2R,5S)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-(4-phenylpiperidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?
[(2S)-1-[(2S)-2-[5-fluoro-6-[(2R,5S)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-(4-phenylpiperidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 1029.21 g/mol, XLogP of 9.32, 13 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-[5-fluoro-6-[(2R,5S)-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[2-(4-phenylpiperidin-1-yl)pyrimidin-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 87082934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).