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

C57H68F2N10O7 — CID 88868343

IUPAC[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-methoxyphenyl)piperidin-1-yl]phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)O)C(C)C)[nH]c5c4)N3c3cc(F)c(N4CCC(c5ccc(OC)cc5)CC4)c(F)c3)cc2[nH]1)C(C)C
InChIInChI=1S/C57H68F2N10O7/c1-31(2)49(64-56(72)73)54(70)67-23-7-9-47(67)52-60-41-17-13-35(27-43(41)62-52)45-19-20-46(69(45)37-29-39(58)51(40(59)30-37)66-25-21-34(22-26-66)33-11-15-38(75-5)16-12-33)36-14-18-42-44(28-36)63-53(61-42)48-10-8-24-68(48)55(71)50(32(3)4)65-57(74)76-6/h11-18,27-32,34,45-50,64H,7-10,19-26H2,1-6H3,(H,60,62)(H,61,63)(H,65,74)(H,72,73)/t45-,46-,47+,48+,49+,50+/m1/s1
InChIKeyGALXGQPBZLZOBY-JIJYKOJWSA-N
MW1043.23 g/mol
LogP10.19
Rot. Bonds14

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

[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-methoxyphenyl)piperidin-1-yl]phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 88868343) has the molecular formula C57H68F2N10O7 and a molecular weight of 1043.23 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-methoxyphenyl)piperidin-1-yl]phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-methoxyphenyl)piperidin-1-yl]phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
PubChem CID88868343
Molecular FormulaC57H68F2N10O7
Molecular Weight1043.23 g/mol
Exact Mass1042.52
IUPAC Name[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-methoxyphenyl)piperidin-1-yl]phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
SMILESCOC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)O)C(C)C)[nH]c5c4)N3c3cc(F)c(N4CCC(c5ccc(OC)cc5)CC4)c(F)c3)cc2[nH]1)C(C)C
InChIInChI=1S/C57H68F2N10O7/c1-31(2)49(64-56(72)73)54(70)67-23-7-9-47(67)52-60-41-17-13-35(27-43(41)62-52)45-19-20-46(69(45)37-29-39(58)51(40(59)30-37)66-25-21-34(22-26-66)33-11-15-38(75-5)16-12-33)36-14-18-42-44(28-36)63-53(61-42)48-10-8-24-68(48)55(71)50(32(3)4)65-57(74)76-6/h11-18,27-32,34,45-50,64H,7-10,19-26H2,1-6H3,(H,60,62)(H,61,63)(H,65,74)(H,72,73)/t45-,46-,47+,48+,49+,50+/m1/s1
InChIKeyGALXGQPBZLZOBY-JIJYKOJWSA-N
XLogP10.19
TPSA201.35 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms76
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001043.23
LogP ≤ 510.19
H-Bond Donors ≤ 55
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-[4-(4-methoxyphenyl)piperidin-1-yl]phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic 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-[4-(4-methoxyphenyl)piperidin-1-yl]phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-methoxyphenyl)piperidin-1-yl]phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 88868343) is [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-methoxyphenyl)piperidin-1-yl]phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-methoxyphenyl)piperidin-1-yl]phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-methoxyphenyl)piperidin-1-yl]phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is COC(=O)N[C@H](C(=O)N1CCC[C@H]1c1nc2ccc([C@H]3CC[C@H](c4ccc5nc([C@@H]6CCCN6C(=O)[C@@H](NC(=O)O)C(C)C)[nH]c5c4)N3c3cc(F)c(N4CCC(c5ccc(OC)cc5)CC4)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-[4-(4-methoxyphenyl)piperidin-1-yl]phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is GALXGQPBZLZOBY-JIJYKOJWSA-N. The full InChI is InChI=1S/C57H68F2N10O7/c1-31(2)49(64-56(72)73)54(70)67-23-7-9-47(67)52-60-41-17-13-35(27-43(41)62-52)45-19-20-46(69(45)37-29-39(58)51(40(59)30-37)66-25-21-34(22-26-66)33-11-15-38(75-5)16-12-33)36-14-18-42-44(28-36)63-53(61-42)48-10-8-24-68(48)55(71)50(32(3)4)65-57(74)76-6/h11-18,27-32,34,45-50,64H,7-10,19-26H2,1-6H3,(H,60,62)(H,61,63)(H,65,74)(H,72,73)/t45-,46-,47+,48+,49+,50+/m1/s1.
What are the key properties of [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-methoxyphenyl)piperidin-1-yl]phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-[4-(4-methoxyphenyl)piperidin-1-yl]phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 1043.23 g/mol, XLogP of 10.19, 14 rotatable bonds, 5 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-[4-(4-methoxyphenyl)piperidin-1-yl]phenyl]-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 88868343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).