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

C56H64F4N10O7 — CID 87082993

IUPAC[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[(2S)-2-phenylmorpholin-4-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-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)N3c3cc(F)c(N4CCO[C@@H](c5ccccc5)C4)c(F)c3)cc2[nH]1)C(C)C
InChIInChI=1S/C56H64F4N10O7/c1-29(2)48(65-55(73)76-6)53(71)68-18-10-14-45(68)51-61-39-24-33(35(57)26-41(39)63-51)43-16-17-44(70(43)32-22-37(59)50(38(60)23-32)67-20-21-77-47(28-67)31-12-8-7-9-13-31)34-25-40-42(27-36(34)58)64-52(62-40)46-15-11-19-69(46)54(72)49(30(3)4)66(5)56(74)75/h7-9,12-13,22-27,29-30,43-49H,10-11,14-21,28H2,1-6H3,(H,61,63)(H,62,64)(H,65,73)(H,74,75)/t43-,44-,45+,46+,47-,48+,49+/m1/s1
InChIKeyLSMSNZKTSNJMAM-GNEIJAAYSA-N
MW1065.18 g/mol
LogP10.00
Rot. Bonds13

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

[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[(2S)-2-phenylmorpholin-4-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (PubChem CID 87082993) has the molecular formula C56H64F4N10O7 and a molecular weight of 1065.18 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[(2S)-2-phenylmorpholin-4-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[(2S)-2-phenylmorpholin-4-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
PubChem CID87082993
Molecular FormulaC56H64F4N10O7
Molecular Weight1065.18 g/mol
Exact Mass1064.49
IUPAC Name[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[(2S)-2-phenylmorpholin-4-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-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)N3c3cc(F)c(N4CCO[C@@H](c5ccccc5)C4)c(F)c3)cc2[nH]1)C(C)C
InChIInChI=1S/C56H64F4N10O7/c1-29(2)48(65-55(73)76-6)53(71)68-18-10-14-45(68)51-61-39-24-33(35(57)26-41(39)63-51)43-16-17-44(70(43)32-22-37(59)50(38(60)23-32)67-20-21-77-47(28-67)31-12-8-7-9-13-31)34-25-40-42(27-36(34)58)64-52(62-40)46-15-11-19-69(46)54(72)49(30(3)4)66(5)56(74)75/h7-9,12-13,22-27,29-30,43-49H,10-11,14-21,28H2,1-6H3,(H,61,63)(H,62,64)(H,65,73)(H,74,75)/t43-,44-,45+,46+,47-,48+,49+/m1/s1
InChIKeyLSMSNZKTSNJMAM-GNEIJAAYSA-N
XLogP10.00
TPSA192.56 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001065.18
LogP ≤ 510.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[(2S)-2-phenylmorpholin-4-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-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-[6-[(2R,5R)-1-[3,5-difluoro-4-[(2S)-2-phenylmorpholin-4-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?
The IUPAC name of [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[(2S)-2-phenylmorpholin-4-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid (CID 87082993) is [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[(2S)-2-phenylmorpholin-4-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-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-[6-[(2R,5R)-1-[3,5-difluoro-4-[(2S)-2-phenylmorpholin-4-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?
The canonical SMILES for [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[(2S)-2-phenylmorpholin-4-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-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)N3c3cc(F)c(N4CCO[C@@H](c5ccccc5)C4)c(F)c3)cc2[nH]1)C(C)C.
What is the InChIKey of [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[(2S)-2-phenylmorpholin-4-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?
The InChIKey is LSMSNZKTSNJMAM-GNEIJAAYSA-N. The full InChI is InChI=1S/C56H64F4N10O7/c1-29(2)48(65-55(73)76-6)53(71)68-18-10-14-45(68)51-61-39-24-33(35(57)26-41(39)63-51)43-16-17-44(70(43)32-22-37(59)50(38(60)23-32)67-20-21-77-47(28-67)31-12-8-7-9-13-31)34-25-40-42(27-36(34)58)64-52(62-40)46-15-11-19-69(46)54(72)49(30(3)4)66(5)56(74)75/h7-9,12-13,22-27,29-30,43-49H,10-11,14-21,28H2,1-6H3,(H,61,63)(H,62,64)(H,65,73)(H,74,75)/t43-,44-,45+,46+,47-,48+,49+/m1/s1.
What are the key properties of [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[(2S)-2-phenylmorpholin-4-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid?
[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[(2S)-2-phenylmorpholin-4-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid has a molecular weight of 1065.18 g/mol, XLogP of 10.00, 13 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[(2S)-2-phenylmorpholin-4-yl]phenyl]-5-[6-fluoro-2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-5-fluoro-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 87082993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).