propan-2-yl 2-[[2-[[2-[3-[1-[4-[[6-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-6-oxohexyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate

C60H75FN14O8 — CID 178153911

IUPACpropan-2-yl 2-[[2-[[2-[3-[1-[4-[[6-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-6-oxohexyl]amino]-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)NCCCCCC(=O)N3CCC(c4ccc(Nc5nc(N6CCCCC6)cnc5C(N)=O)cc4)CC3)CC2)c2c(-c3cc4c(cnn4C)cc3F)cccc21
InChIInChI=1S/C60H75FN14O8/c1-38(2)83-55(81)36-65-51(77)35-64-52(78)37-75-47-12-10-11-44(45-32-48-42(31-46(45)61)33-67-71(48)3)56(47)57(70-75)41-22-29-74(30-23-41)54(80)19-18-50(76)63-24-7-4-6-13-53(79)73-27-20-40(21-28-73)39-14-16-43(17-15-39)68-60-58(59(62)82)66-34-49(69-60)72-25-8-5-9-26-72/h10-12,14-17,31-34,38,40-41H,4-9,13,18-30,35-37H2,1-3H3,(H2,62,82)(H,63,76)(H,64,78)(H,65,77)(H,68,69)
InChIKeyKNVCSZRPAXIXSW-UHFFFAOYSA-N
MW1139.35 g/mol
LogP6.10
Rot. Bonds23

About propan-2-yl 2-[[2-[[2-[3-[1-[4-[[6-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-6-oxohexyl]amino]-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-[[6-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-6-oxohexyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate (PubChem CID 178153911) has the molecular formula C60H75FN14O8 and a molecular weight of 1139.35 g/mol. Its IUPAC name is propan-2-yl 2-[[2-[[2-[3-[1-[4-[[6-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-6-oxohexyl]amino]-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-[[6-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-6-oxohexyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate
PubChem CID178153911
Molecular FormulaC60H75FN14O8
Molecular Weight1139.35 g/mol
Exact Mass1138.59
IUPAC Namepropan-2-yl 2-[[2-[[2-[3-[1-[4-[[6-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-6-oxohexyl]amino]-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)NCCCCCC(=O)N3CCC(c4ccc(Nc5nc(N6CCCCC6)cnc5C(N)=O)cc4)CC3)CC2)c2c(-c3cc4c(cnn4C)cc3F)cccc21
InChIInChI=1S/C60H75FN14O8/c1-38(2)83-55(81)36-65-51(77)35-64-52(78)37-75-47-12-10-11-44(45-32-48-42(31-46(45)61)33-67-71(48)3)56(47)57(70-75)41-22-29-74(30-23-41)54(80)19-18-50(76)63-24-7-4-6-13-53(79)73-27-20-40(21-28-73)39-14-16-43(17-15-39)68-60-58(59(62)82)66-34-49(69-60)72-25-8-5-9-26-72/h10-12,14-17,31-34,38,40-41H,4-9,13,18-30,35-37H2,1-3H3,(H2,62,82)(H,63,76)(H,64,78)(H,65,77)(H,68,69)
InChIKeyKNVCSZRPAXIXSW-UHFFFAOYSA-N
XLogP6.10
TPSA274.00 Ų
H-Bond Donors5
H-Bond Acceptors16
Rotatable Bonds23
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001139.35
LogP ≤ 56.10
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze propan-2-yl 2-[[2-[[2-[3-[1-[4-[[6-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-6-oxohexyl]amino]-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-[[6-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-6-oxohexyl]amino]-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-[[6-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-6-oxohexyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate (CID 178153911) is propan-2-yl 2-[[2-[[2-[3-[1-[4-[[6-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-6-oxohexyl]amino]-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-[[6-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-6-oxohexyl]amino]-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-[[6-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-6-oxohexyl]amino]-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)NCCCCCC(=O)N3CCC(c4ccc(Nc5nc(N6CCCCC6)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-[[6-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-6-oxohexyl]amino]-4-oxobutanoyl]piperidin-4-yl]-4-(5-fluoro-1-methylindazol-6-yl)indazol-1-yl]acetyl]amino]acetyl]amino]acetate?
The InChIKey is KNVCSZRPAXIXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H75FN14O8/c1-38(2)83-55(81)36-65-51(77)35-64-52(78)37-75-47-12-10-11-44(45-32-48-42(31-46(45)61)33-67-71(48)3)56(47)57(70-75)41-22-29-74(30-23-41)54(80)19-18-50(76)63-24-7-4-6-13-53(79)73-27-20-40(21-28-73)39-14-16-43(17-15-39)68-60-58(59(62)82)66-34-49(69-60)72-25-8-5-9-26-72/h10-12,14-17,31-34,38,40-41H,4-9,13,18-30,35-37H2,1-3H3,(H2,62,82)(H,63,76)(H,64,78)(H,65,77)(H,68,69).
What are the key properties of propan-2-yl 2-[[2-[[2-[3-[1-[4-[[6-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-6-oxohexyl]amino]-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-[[6-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-6-oxohexyl]amino]-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 1139.35 g/mol, XLogP of 6.10, 23 rotatable bonds, 5 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[2-[[2-[3-[1-[4-[[6-[4-[4-[(3-carbamoyl-6-piperidin-1-ylpyrazin-2-yl)amino]phenyl]piperidin-1-yl]-6-oxohexyl]amino]-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 178153911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).