1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[1-[5-[[2-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]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)

C73H96F6N10O12 — CID 25181204

IUPAC1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[1-[5-[[2-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]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)
SMILESCNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NCCCCCNC(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C69H94N10O8.2C2HF3O2/c1-46(70-3)62(80)74-58(52-36-20-9-21-37-52)68(86)78-44-26-40-54(78)64(82)76-60(56(48-28-12-5-13-29-48)49-30-14-6-15-31-49)66(84)72-42-24-11-25-43-73-67(85)61(57(50-32-16-7-17-33-50)51-34-18-8-19-35-51)77-65(83)55-41-27-45-79(55)69(87)59(53-38-22-10-23-39-53)75-63(81)47(2)71-4;2*3-2(4,5)1(6)7/h5-8,12-19,28-35,46-47,52-61,70-71H,9-11,20-27,36-45H2,1-4H3,(H,72,84)(H,73,85)(H,74,80)(H,75,81)(H,76,82)(H,77,83);2*(H,6,7)
InChIKeyYMYXZGZQASAGRH-UHFFFAOYSA-N
MW1419.62 g/mol
LogP7.62
Rot. Bonds28

About 1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[1-[5-[[2-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]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-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[1-[5-[[2-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]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 25181204) has the molecular formula C73H96F6N10O12 and a molecular weight of 1419.62 g/mol. Its IUPAC name is 1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[1-[5-[[2-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]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-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[1-[5-[[2-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]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 CID25181204
Molecular FormulaC73H96F6N10O12
Molecular Weight1419.62 g/mol
Exact Mass1418.71
IUPAC Name1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[1-[5-[[2-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]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)
SMILESCNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NCCCCCNC(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(C)NC)C1CCCCC1)C(c1ccccc1)c1ccccc1)C(c1ccccc1)c1ccccc1)C1CCCCC1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C69H94N10O8.2C2HF3O2/c1-46(70-3)62(80)74-58(52-36-20-9-21-37-52)68(86)78-44-26-40-54(78)64(82)76-60(56(48-28-12-5-13-29-48)49-30-14-6-15-31-49)66(84)72-42-24-11-25-43-73-67(85)61(57(50-32-16-7-17-33-50)51-34-18-8-19-35-51)77-65(83)55-41-27-45-79(55)69(87)59(53-38-22-10-23-39-53)75-63(81)47(2)71-4;2*3-2(4,5)1(6)7/h5-8,12-19,28-35,46-47,52-61,70-71H,9-11,20-27,36-45H2,1-4H3,(H,72,84)(H,73,85)(H,74,80)(H,75,81)(H,76,82)(H,77,83);2*(H,6,7)
InChIKeyYMYXZGZQASAGRH-UHFFFAOYSA-N
XLogP7.62
TPSA313.88 Ų
H-Bond Donors10
H-Bond Acceptors12
Rotatable Bonds28
Heavy Atoms101
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001419.62
LogP ≤ 57.62
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[1-[5-[[2-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]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-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[1-[5-[[2-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]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-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[1-[5-[[2-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]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 25181204) is 1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[1-[5-[[2-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]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-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[1-[5-[[2-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]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-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[1-[5-[[2-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]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 CNC(C)C(=O)NC(C(=O)N1CCCC1C(=O)NC(C(=O)NCCCCCNC(=O)C(NC(=O)C1CCCN1C(=O)C(NC(=O)C(C)NC)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-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[1-[5-[[2-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]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 YMYXZGZQASAGRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H94N10O8.2C2HF3O2/c1-46(70-3)62(80)74-58(52-36-20-9-21-37-52)68(86)78-44-26-40-54(78)64(82)76-60(56(48-28-12-5-13-29-48)49-30-14-6-15-31-49)66(84)72-42-24-11-25-43-73-67(85)61(57(50-32-16-7-17-33-50)51-34-18-8-19-35-51)77-65(83)55-41-27-45-79(55)69(87)59(53-38-22-10-23-39-53)75-63(81)47(2)71-4;2*3-2(4,5)1(6)7/h5-8,12-19,28-35,46-47,52-61,70-71H,9-11,20-27,36-45H2,1-4H3,(H,72,84)(H,73,85)(H,74,80)(H,75,81)(H,76,82)(H,77,83);2*(H,6,7).
What are the key properties of 1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[1-[5-[[2-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]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-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[1-[5-[[2-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]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 1419.62 g/mol, XLogP of 7.62, 28 rotatable bonds, 10 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]-N-[1-[5-[[2-[[1-[2-cyclohexyl-2-[2-(methylamino)propanoylamino]acetyl]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 25181204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).