[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

C45H53F3N10O6 — CID 68796315

IUPAC[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]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)N3c3ccc(C(F)(F)F)nc3)cc2[nH]1)C(C)C
InChIInChI=1S/C45H53F3N10O6/c1-23(2)37(54-43(61)62)41(59)56-18-6-8-34(56)39-50-28-13-10-25(20-30(28)52-39)32-15-16-33(58(32)27-12-17-36(49-22-27)45(46,47)48)26-11-14-29-31(21-26)53-40(51-29)35-9-7-19-57(35)42(60)38(24(3)4)55-44(63)64-5/h10-14,17,20-24,32-35,37-38,54H,6-9,15-16,18-19H2,1-5H3,(H,50,52)(H,51,53)(H,55,63)(H,61,62)/t32-,33-,34+,35+,37+,38+/m1/s1
InChIKeyDBBNNPQBLMVLIN-FHLHUJSJSA-N
MW886.98 g/mol
LogP7.94
Rot. Bonds11

About [(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]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)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 68796315) has the molecular formula C45H53F3N10O6 and a molecular weight of 886.98 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]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)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
PubChem CID68796315
Molecular FormulaC45H53F3N10O6
Molecular Weight886.98 g/mol
Exact Mass886.41
IUPAC Name[(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]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)N3c3ccc(C(F)(F)F)nc3)cc2[nH]1)C(C)C
InChIInChI=1S/C45H53F3N10O6/c1-23(2)37(54-43(61)62)41(59)56-18-6-8-34(56)39-50-28-13-10-25(20-30(28)52-39)32-15-16-33(58(32)27-12-17-36(49-22-27)45(46,47)48)26-11-14-29-31(21-26)53-40(51-29)35-9-7-19-57(35)42(60)38(24(3)4)55-44(63)64-5/h10-14,17,20-24,32-35,37-38,54H,6-9,15-16,18-19H2,1-5H3,(H,50,52)(H,51,53)(H,55,63)(H,61,62)/t32-,33-,34+,35+,37+,38+/m1/s1
InChIKeyDBBNNPQBLMVLIN-FHLHUJSJSA-N
XLogP7.94
TPSA201.77 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms64
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500886.98
LogP ≤ 57.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Analyze [(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]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)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]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)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 68796315) is [(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]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)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]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)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]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)N3c3ccc(C(F)(F)F)nc3)cc2[nH]1)C(C)C.
What is the InChIKey of [(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?
The InChIKey is DBBNNPQBLMVLIN-FHLHUJSJSA-N. The full InChI is InChI=1S/C45H53F3N10O6/c1-23(2)37(54-43(61)62)41(59)56-18-6-8-34(56)39-50-28-13-10-25(20-30(28)52-39)32-15-16-33(58(32)27-12-17-36(49-22-27)45(46,47)48)26-11-14-29-31(21-26)53-40(51-29)35-9-7-19-57(35)42(60)38(24(3)4)55-44(63)64-5/h10-14,17,20-24,32-35,37-38,54H,6-9,15-16,18-19H2,1-5H3,(H,50,52)(H,51,53)(H,55,63)(H,61,62)/t32-,33-,34+,35+,37+,38+/m1/s1.
What are the key properties of [(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]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)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 886.98 g/mol, XLogP of 7.94, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-[6-[(2R,5R)-5-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]-1-[6-(trifluoromethyl)-3-pyridinyl]pyrrolidin-2-yl]-1H-benzimidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 68796315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).