[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S,4R)-1-[1-(4-cyanobutyl)indole-3-carbonyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate

C43H43F6N5O5 — CID 11029201

IUPAC[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S,4R)-1-[1-(4-cyanobutyl)indole-3-carbonyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCC(C)(C)O[C@@H]1C[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N(C(=O)c2cn(CCCCC#N)c3ccccc23)C1
InChIInChI=1S/C43H43F6N5O5/c1-41(2,3)59-30-21-37(54(23-30)39(56)33-24-53(16-10-4-9-15-50)36-14-8-6-12-32(33)36)38(55)52-35(19-27-22-51-34-13-7-5-11-31(27)34)40(57)58-25-26-17-28(42(44,45)46)20-29(18-26)43(47,48)49/h5-8,11-14,17-18,20,22,24,30,35,37,51H,4,9-10,16,19,21,23,25H2,1-3H3,(H,52,55)/t30-,35+,37+/m1/s1
InChIKeyVUUSXTRHOAMZIJ-XMRWXQGQSA-N
MW823.83 g/mol
LogP8.72
Rot. Bonds13

About [3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S,4R)-1-[1-(4-cyanobutyl)indole-3-carbonyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate

[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S,4R)-1-[1-(4-cyanobutyl)indole-3-carbonyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate (PubChem CID 11029201) has the molecular formula C43H43F6N5O5 and a molecular weight of 823.83 g/mol. Its IUPAC name is [3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S,4R)-1-[1-(4-cyanobutyl)indole-3-carbonyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate.

Molecular Properties

Compound Name[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S,4R)-1-[1-(4-cyanobutyl)indole-3-carbonyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
PubChem CID11029201
Molecular FormulaC43H43F6N5O5
Molecular Weight823.83 g/mol
Exact Mass823.32
IUPAC Name[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S,4R)-1-[1-(4-cyanobutyl)indole-3-carbonyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate
SMILESCC(C)(C)O[C@@H]1C[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N(C(=O)c2cn(CCCCC#N)c3ccccc23)C1
InChIInChI=1S/C43H43F6N5O5/c1-41(2,3)59-30-21-37(54(23-30)39(56)33-24-53(16-10-4-9-15-50)36-14-8-6-12-32(33)36)38(55)52-35(19-27-22-51-34-13-7-5-11-31(27)34)40(57)58-25-26-17-28(42(44,45)46)20-29(18-26)43(47,48)49/h5-8,11-14,17-18,20,22,24,30,35,37,51H,4,9-10,16,19,21,23,25H2,1-3H3,(H,52,55)/t30-,35+,37+/m1/s1
InChIKeyVUUSXTRHOAMZIJ-XMRWXQGQSA-N
XLogP8.72
TPSA129.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500823.83
LogP ≤ 58.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze [3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S,4R)-1-[1-(4-cyanobutyl)indole-3-carbonyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S,4R)-1-[1-(4-cyanobutyl)indole-3-carbonyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?
The IUPAC name of [3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S,4R)-1-[1-(4-cyanobutyl)indole-3-carbonyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate (CID 11029201) is [3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S,4R)-1-[1-(4-cyanobutyl)indole-3-carbonyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate.
What is the SMILES notation for [3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S,4R)-1-[1-(4-cyanobutyl)indole-3-carbonyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?
The canonical SMILES for [3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S,4R)-1-[1-(4-cyanobutyl)indole-3-carbonyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate is CC(C)(C)O[C@@H]1C[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)N(C(=O)c2cn(CCCCC#N)c3ccccc23)C1.
What is the InChIKey of [3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S,4R)-1-[1-(4-cyanobutyl)indole-3-carbonyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?
The InChIKey is VUUSXTRHOAMZIJ-XMRWXQGQSA-N. The full InChI is InChI=1S/C43H43F6N5O5/c1-41(2,3)59-30-21-37(54(23-30)39(56)33-24-53(16-10-4-9-15-50)36-14-8-6-12-32(33)36)38(55)52-35(19-27-22-51-34-13-7-5-11-31(27)34)40(57)58-25-26-17-28(42(44,45)46)20-29(18-26)43(47,48)49/h5-8,11-14,17-18,20,22,24,30,35,37,51H,4,9-10,16,19,21,23,25H2,1-3H3,(H,52,55)/t30-,35+,37+/m1/s1.
What are the key properties of [3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S,4R)-1-[1-(4-cyanobutyl)indole-3-carbonyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate?
[3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S,4R)-1-[1-(4-cyanobutyl)indole-3-carbonyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate has a molecular weight of 823.83 g/mol, XLogP of 8.72, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-bis(trifluoromethyl)phenyl]methyl (2S)-2-[[(2S,4R)-1-[1-(4-cyanobutyl)indole-3-carbonyl]-4-[(2-methylpropan-2-yl)oxy]pyrrolidine-2-carbonyl]amino]-3-(1H-indol-3-yl)propanoate is sourced from PubChem (CID 11029201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).