propan-2-yl 2-[[2-[[2-[3-[1-[4-[2-[2-[2-[2-[2-[3-[4-[4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate

C71H95FN16O14 — CID 178153978

IUPACpropan-2-yl 2-[[2-[[2-[3-[1-[4-[2-[2-[2-[2-[2-[3-[4-[4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate
SMILESCC(C)OC(=O)CNC(=O)CNC(=O)Cn1nc(C2CCN(C(=O)CCC(=O)NCCOCCOCCOCCOCCOCCC(=O)N3CCC(c4ccc(Nc5nc(N6CCC[C@@H](N7CCN(C)C7=O)C6)cnc5C(N)=O)cc4)CC3)CC2)c2c(-c3cc4c(cnn4C)cc3F)cccc21
InChIInChI=1S/C71H95FN16O14/c1-47(2)102-65(94)44-76-61(90)43-75-62(91)46-88-57-9-5-8-54(55-40-58-51(39-56(55)72)41-78-83(58)4)66(57)67(81-88)50-18-25-84(26-19-50)63(92)15-14-60(89)74-21-30-98-32-34-100-36-38-101-37-35-99-33-31-97-29-20-64(93)85-23-16-49(17-24-85)48-10-12-52(13-11-48)79-70-68(69(73)95)77-42-59(80-70)86-22-6-7-53(45-86)87-28-27-82(3)71(87)96/h5,8-13,39-42,47,49-50,53H,6-7,14-38,43-46H2,1-4H3,(H2,73,95)(H,74,89)(H,75,91)(H,76,90)(H,79,80)/t53-/m1/s1
InChIKeyZFAVMKKXSSJHHM-IONAWPRUSA-N
MW1415.64 g/mol
LogP4.36
Rot. Bonds36

About propan-2-yl 2-[[2-[[2-[3-[1-[4-[2-[2-[2-[2-[2-[3-[4-[4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate

propan-2-yl 2-[[2-[[2-[3-[1-[4-[2-[2-[2-[2-[2-[3-[4-[4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate (PubChem CID 178153978) has the molecular formula C71H95FN16O14 and a molecular weight of 1415.64 g/mol. Its IUPAC name is propan-2-yl 2-[[2-[[2-[3-[1-[4-[2-[2-[2-[2-[2-[3-[4-[4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[2-[[2-[3-[1-[4-[2-[2-[2-[2-[2-[3-[4-[4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate
PubChem CID178153978
Molecular FormulaC71H95FN16O14
Molecular Weight1415.64 g/mol
Exact Mass1414.72
IUPAC Namepropan-2-yl 2-[[2-[[2-[3-[1-[4-[2-[2-[2-[2-[2-[3-[4-[4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate
SMILESCC(C)OC(=O)CNC(=O)CNC(=O)Cn1nc(C2CCN(C(=O)CCC(=O)NCCOCCOCCOCCOCCOCCC(=O)N3CCC(c4ccc(Nc5nc(N6CCC[C@@H](N7CCN(C)C7=O)C6)cnc5C(N)=O)cc4)CC3)CC2)c2c(-c3cc4c(cnn4C)cc3F)cccc21
InChIInChI=1S/C71H95FN16O14/c1-47(2)102-65(94)44-76-61(90)43-75-62(91)46-88-57-9-5-8-54(55-40-58-51(39-56(55)72)41-78-83(58)4)66(57)67(81-88)50-18-25-84(26-19-50)63(92)15-14-60(89)74-21-30-98-32-34-100-36-38-101-37-35-99-33-31-97-29-20-64(93)85-23-16-49(17-24-85)48-10-12-52(13-11-48)79-70-68(69(73)95)77-42-59(80-70)86-22-6-7-53(45-86)87-28-27-82(3)71(87)96/h5,8-13,39-42,47,49-50,53H,6-7,14-38,43-46H2,1-4H3,(H2,73,95)(H,74,89)(H,75,91)(H,76,90)(H,79,80)/t53-/m1/s1
InChIKeyZFAVMKKXSSJHHM-IONAWPRUSA-N
XLogP4.36
TPSA343.70 Ų
H-Bond Donors5
H-Bond Acceptors22
Rotatable Bonds36
Heavy Atoms102
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001415.64
LogP ≤ 54.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

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

Analyze propan-2-yl 2-[[2-[[2-[3-[1-[4-[2-[2-[2-[2-[2-[3-[4-[4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[2-[[2-[3-[1-[4-[2-[2-[2-[2-[2-[3-[4-[4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate?
The IUPAC name of propan-2-yl 2-[[2-[[2-[3-[1-[4-[2-[2-[2-[2-[2-[3-[4-[4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate (CID 178153978) is propan-2-yl 2-[[2-[[2-[3-[1-[4-[2-[2-[2-[2-[2-[3-[4-[4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate.
What is the SMILES notation for propan-2-yl 2-[[2-[[2-[3-[1-[4-[2-[2-[2-[2-[2-[3-[4-[4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate?
The canonical SMILES for propan-2-yl 2-[[2-[[2-[3-[1-[4-[2-[2-[2-[2-[2-[3-[4-[4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate is CC(C)OC(=O)CNC(=O)CNC(=O)Cn1nc(C2CCN(C(=O)CCC(=O)NCCOCCOCCOCCOCCOCCC(=O)N3CCC(c4ccc(Nc5nc(N6CCC[C@@H](N7CCN(C)C7=O)C6)cnc5C(N)=O)cc4)CC3)CC2)c2c(-c3cc4c(cnn4C)cc3F)cccc21.
What is the InChIKey of propan-2-yl 2-[[2-[[2-[3-[1-[4-[2-[2-[2-[2-[2-[3-[4-[4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate?
The InChIKey is ZFAVMKKXSSJHHM-IONAWPRUSA-N. The full InChI is InChI=1S/C71H95FN16O14/c1-47(2)102-65(94)44-76-61(90)43-75-62(91)46-88-57-9-5-8-54(55-40-58-51(39-56(55)72)41-78-83(58)4)66(57)67(81-88)50-18-25-84(26-19-50)63(92)15-14-60(89)74-21-30-98-32-34-100-36-38-101-37-35-99-33-31-97-29-20-64(93)85-23-16-49(17-24-85)48-10-12-52(13-11-48)79-70-68(69(73)95)77-42-59(80-70)86-22-6-7-53(45-86)87-28-27-82(3)71(87)96/h5,8-13,39-42,47,49-50,53H,6-7,14-38,43-46H2,1-4H3,(H2,73,95)(H,74,89)(H,75,91)(H,76,90)(H,79,80)/t53-/m1/s1.
What are the key properties of propan-2-yl 2-[[2-[[2-[3-[1-[4-[2-[2-[2-[2-[2-[3-[4-[4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate?
propan-2-yl 2-[[2-[[2-[3-[1-[4-[2-[2-[2-[2-[2-[3-[4-[4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate has a molecular weight of 1415.64 g/mol, XLogP of 4.36, 36 rotatable bonds, 5 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[2-[[2-[3-[1-[4-[2-[2-[2-[2-[2-[3-[4-[4-[[3-carbamoyl-6-[(3R)-3-(3-methyl-2-oxoimidazolidin-1-yl)piperidin-1-yl]pyrazin-2-yl]amino]phenyl]piperidin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate is sourced from PubChem (CID 178153978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).