[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-pyridin-2-ylpiperidin-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

C55H65F2N11O6 — CID 88868196

IUPAC[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-pyridin-2-ylpiperidin-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(c5ccccn5)CC4)c(F)c3)cc2[nH]1)C(C)C
InChIInChI=1S/C55H65F2N11O6/c1-30(2)47(63-54(71)72)52(69)66-22-8-11-45(66)50-59-39-15-13-33(26-41(39)61-50)43-17-18-44(68(43)35-28-36(56)49(37(57)29-35)65-24-19-32(20-25-65)38-10-6-7-21-58-38)34-14-16-40-42(27-34)62-51(60-40)46-12-9-23-67(46)53(70)48(31(3)4)64-55(73)74-5/h6-7,10,13-16,21,26-32,43-48,63H,8-9,11-12,17-20,22-25H2,1-5H3,(H,59,61)(H,60,62)(H,64,73)(H,71,72)/t43-,44-,45+,46+,47+,48+/m1/s1
InChIKeyCNRHGSVWNFKIJB-WTPKNXGYSA-N
MW1014.19 g/mol
LogP9.58
Rot. Bonds13

About [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-pyridin-2-ylpiperidin-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-pyridin-2-ylpiperidin-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 88868196) has the molecular formula C55H65F2N11O6 and a molecular weight of 1014.19 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-pyridin-2-ylpiperidin-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-pyridin-2-ylpiperidin-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 CID88868196
Molecular FormulaC55H65F2N11O6
Molecular Weight1014.19 g/mol
Exact Mass1013.51
IUPAC Name[(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-pyridin-2-ylpiperidin-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(c5ccccn5)CC4)c(F)c3)cc2[nH]1)C(C)C
InChIInChI=1S/C55H65F2N11O6/c1-30(2)47(63-54(71)72)52(69)66-22-8-11-45(66)50-59-39-15-13-33(26-41(39)61-50)43-17-18-44(68(43)35-28-36(56)49(37(57)29-35)65-24-19-32(20-25-65)38-10-6-7-21-58-38)34-14-16-40-42(27-34)62-51(60-40)46-12-9-23-67(46)53(70)48(31(3)4)64-55(73)74-5/h6-7,10,13-16,21,26-32,43-48,63H,8-9,11-12,17-20,22-25H2,1-5H3,(H,59,61)(H,60,62)(H,64,73)(H,71,72)/t43-,44-,45+,46+,47+,48+/m1/s1
InChIKeyCNRHGSVWNFKIJB-WTPKNXGYSA-N
XLogP9.58
TPSA205.01 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms74
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001014.19
LogP ≤ 59.58
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-pyridin-2-ylpiperidin-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-pyridin-2-ylpiperidin-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-pyridin-2-ylpiperidin-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 88868196) is [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-pyridin-2-ylpiperidin-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-pyridin-2-ylpiperidin-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-pyridin-2-ylpiperidin-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(c5ccccn5)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-pyridin-2-ylpiperidin-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 CNRHGSVWNFKIJB-WTPKNXGYSA-N. The full InChI is InChI=1S/C55H65F2N11O6/c1-30(2)47(63-54(71)72)52(69)66-22-8-11-45(66)50-59-39-15-13-33(26-41(39)61-50)43-17-18-44(68(43)35-28-36(56)49(37(57)29-35)65-24-19-32(20-25-65)38-10-6-7-21-58-38)34-14-16-40-42(27-34)62-51(60-40)46-12-9-23-67(46)53(70)48(31(3)4)64-55(73)74-5/h6-7,10,13-16,21,26-32,43-48,63H,8-9,11-12,17-20,22-25H2,1-5H3,(H,59,61)(H,60,62)(H,64,73)(H,71,72)/t43-,44-,45+,46+,47+,48+/m1/s1.
What are the key properties of [(2S)-1-[(2S)-2-[6-[(2R,5R)-1-[3,5-difluoro-4-(4-pyridin-2-ylpiperidin-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-pyridin-2-ylpiperidin-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 1014.19 g/mol, XLogP of 9.58, 13 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-pyridin-2-ylpiperidin-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 88868196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).