1-(2-amino-2-cyclohexylacetyl)-N-[1-[5-[[2-[[1-(2-amino-2-cyclohexylacetyl)pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]pentylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

C65H82F6N8O10 — CID 25181244

IUPAC1-(2-amino-2-cyclohexylacetyl)-N-[1-[5-[[2-[[1-(2-amino-2-cyclohexylacetyl)pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]pentylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESNC(C(=O)N1CCCC1C(=O)NC(C(=O)NCCCCCNC(=O)C(NC(=O)C1CCCN1C(=O)C(N)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C61H80N8O6.2C2HF3O2/c62-52(46-32-16-5-17-33-46)60(74)68-40-22-36-48(68)56(70)66-54(50(42-24-8-1-9-25-42)43-26-10-2-11-27-43)58(72)64-38-20-7-21-39-65-59(73)55(51(44-28-12-3-13-29-44)45-30-14-4-15-31-45)67-57(71)49-37-23-41-69(49)61(75)53(63)47-34-18-6-19-35-47;2*3-2(4,5)1(6)7/h1-4,8-15,24-31,46-55H,5-7,16-23,32-41,62-63H2,(H,64,72)(H,65,73)(H,66,70)(H,67,71);2*(H,6,7)
InChIKeyRRRKUKOBEVDUQZ-UHFFFAOYSA-N
MW1249.40 g/mol
LogP8.09
Rot. Bonds22

About 1-(2-amino-2-cyclohexylacetyl)-N-[1-[5-[[2-[[1-(2-amino-2-cyclohexylacetyl)pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]pentylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)

1-(2-amino-2-cyclohexylacetyl)-N-[1-[5-[[2-[[1-(2-amino-2-cyclohexylacetyl)pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]pentylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (PubChem CID 25181244) has the molecular formula C65H82F6N8O10 and a molecular weight of 1249.40 g/mol. Its IUPAC name is 1-(2-amino-2-cyclohexylacetyl)-N-[1-[5-[[2-[[1-(2-amino-2-cyclohexylacetyl)pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]pentylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name1-(2-amino-2-cyclohexylacetyl)-N-[1-[5-[[2-[[1-(2-amino-2-cyclohexylacetyl)pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]pentylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
PubChem CID25181244
Molecular FormulaC65H82F6N8O10
Molecular Weight1249.40 g/mol
Exact Mass1248.61
IUPAC Name1-(2-amino-2-cyclohexylacetyl)-N-[1-[5-[[2-[[1-(2-amino-2-cyclohexylacetyl)pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]pentylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
SMILESNC(C(=O)N1CCCC1C(=O)NC(C(=O)NCCCCCNC(=O)C(NC(=O)C1CCCN1C(=O)C(N)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C61H80N8O6.2C2HF3O2/c62-52(46-32-16-5-17-33-46)60(74)68-40-22-36-48(68)56(70)66-54(50(42-24-8-1-9-25-42)43-26-10-2-11-27-43)58(72)64-38-20-7-21-39-65-59(73)55(51(44-28-12-3-13-29-44)45-30-14-4-15-31-45)67-57(71)49-37-23-41-69(49)61(75)53(63)47-34-18-6-19-35-47;2*3-2(4,5)1(6)7/h1-4,8-15,24-31,46-55H,5-7,16-23,32-41,62-63H2,(H,64,72)(H,65,73)(H,66,70)(H,67,71);2*(H,6,7)
InChIKeyRRRKUKOBEVDUQZ-UHFFFAOYSA-N
XLogP8.09
TPSA283.66 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds22
Heavy Atoms89
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001249.40
LogP ≤ 58.09
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-(2-amino-2-cyclohexylacetyl)-N-[1-[5-[[2-[[1-(2-amino-2-cyclohexylacetyl)pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]pentylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-2-cyclohexylacetyl)-N-[1-[5-[[2-[[1-(2-amino-2-cyclohexylacetyl)pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]pentylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 1-(2-amino-2-cyclohexylacetyl)-N-[1-[5-[[2-[[1-(2-amino-2-cyclohexylacetyl)pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]pentylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) (CID 25181244) is 1-(2-amino-2-cyclohexylacetyl)-N-[1-[5-[[2-[[1-(2-amino-2-cyclohexylacetyl)pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]pentylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 1-(2-amino-2-cyclohexylacetyl)-N-[1-[5-[[2-[[1-(2-amino-2-cyclohexylacetyl)pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]pentylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 1-(2-amino-2-cyclohexylacetyl)-N-[1-[5-[[2-[[1-(2-amino-2-cyclohexylacetyl)pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]pentylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is NC(C(=O)N1CCCC1C(=O)NC(C(=O)NCCCCCNC(=O)C(NC(=O)C1CCCN1C(=O)C(N)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 1-(2-amino-2-cyclohexylacetyl)-N-[1-[5-[[2-[[1-(2-amino-2-cyclohexylacetyl)pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]pentylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is RRRKUKOBEVDUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H80N8O6.2C2HF3O2/c62-52(46-32-16-5-17-33-46)60(74)68-40-22-36-48(68)56(70)66-54(50(42-24-8-1-9-25-42)43-26-10-2-11-27-43)58(72)64-38-20-7-21-39-65-59(73)55(51(44-28-12-3-13-29-44)45-30-14-4-15-31-45)67-57(71)49-37-23-41-69(49)61(75)53(63)47-34-18-6-19-35-47;2*3-2(4,5)1(6)7/h1-4,8-15,24-31,46-55H,5-7,16-23,32-41,62-63H2,(H,64,72)(H,65,73)(H,66,70)(H,67,71);2*(H,6,7).
What are the key properties of 1-(2-amino-2-cyclohexylacetyl)-N-[1-[5-[[2-[[1-(2-amino-2-cyclohexylacetyl)pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]pentylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid)?
1-(2-amino-2-cyclohexylacetyl)-N-[1-[5-[[2-[[1-(2-amino-2-cyclohexylacetyl)pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]pentylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 1249.40 g/mol, XLogP of 8.09, 22 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-2-cyclohexylacetyl)-N-[1-[5-[[2-[[1-(2-amino-2-cyclohexylacetyl)pyrrolidine-2-carbonyl]amino]-3,3-diphenylpropanoyl]amino]pentylamino]-1-oxo-3,3-diphenylpropan-2-yl]pyrrolidine-2-carboxamide;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 25181244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).