(E)-4-[[3-[[(4S)-4-[7-[6-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexyl]-methylamino]propanoyl-methylamino]methoxy]-4-oxobut-2-enoic acid

C39H57FN8O7 — CID 156532004

IUPAC(E)-4-[[3-[[(4S)-4-[7-[6-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexyl]-methylamino]propanoyl-methylamino]methoxy]-4-oxobut-2-enoic acid
SMILESCC(C)[C@H](CCCN(C)CCC(=O)N(C)COC(=O)/C=C/C(=O)O)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3C(=O)N(C(C)C)C(C)C)C2)C1
InChIInChI=1S/C39H57FN8O7/c1-26(2)31(10-9-17-44(7)18-15-33(49)45(8)25-54-35(52)14-13-34(50)51)47-22-39(23-47)16-19-46(21-39)36-37(43-42-24-41-36)55-32-12-11-29(40)20-30(32)38(53)48(27(3)4)28(5)6/h11-14,20,24,26-28,31H,9-10,15-19,21-23,25H2,1-8H3,(H,50,51)/b14-13+/t31-/m0/s1
InChIKeyONVZWZKXJLRRGZ-WQEHWUEJSA-N
MW768.93 g/mol
LogP4.30
Rot. Bonds19

About (E)-4-[[3-[[(4S)-4-[7-[6-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexyl]-methylamino]propanoyl-methylamino]methoxy]-4-oxobut-2-enoic acid

(E)-4-[[3-[[(4S)-4-[7-[6-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexyl]-methylamino]propanoyl-methylamino]methoxy]-4-oxobut-2-enoic acid (PubChem CID 156532004) has the molecular formula C39H57FN8O7 and a molecular weight of 768.93 g/mol. Its IUPAC name is (E)-4-[[3-[[(4S)-4-[7-[6-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexyl]-methylamino]propanoyl-methylamino]methoxy]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[3-[[(4S)-4-[7-[6-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexyl]-methylamino]propanoyl-methylamino]methoxy]-4-oxobut-2-enoic acid
PubChem CID156532004
Molecular FormulaC39H57FN8O7
Molecular Weight768.93 g/mol
Exact Mass768.43
IUPAC Name(E)-4-[[3-[[(4S)-4-[7-[6-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexyl]-methylamino]propanoyl-methylamino]methoxy]-4-oxobut-2-enoic acid
SMILESCC(C)[C@H](CCCN(C)CCC(=O)N(C)COC(=O)/C=C/C(=O)O)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3C(=O)N(C(C)C)C(C)C)C2)C1
InChIInChI=1S/C39H57FN8O7/c1-26(2)31(10-9-17-44(7)18-15-33(49)45(8)25-54-35(52)14-13-34(50)51)47-22-39(23-47)16-19-46(21-39)36-37(43-42-24-41-36)55-32-12-11-29(40)20-30(32)38(53)48(27(3)4)28(5)6/h11-14,20,24,26-28,31H,9-10,15-19,21-23,25H2,1-8H3,(H,50,51)/b14-13+/t31-/m0/s1
InChIKeyONVZWZKXJLRRGZ-WQEHWUEJSA-N
XLogP4.30
TPSA161.84 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds19
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500768.93
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-4-[[3-[[(4S)-4-[7-[6-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexyl]-methylamino]propanoyl-methylamino]methoxy]-4-oxobut-2-enoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (E)-4-[[3-[[(4S)-4-[7-[6-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexyl]-methylamino]propanoyl-methylamino]methoxy]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[[3-[[(4S)-4-[7-[6-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexyl]-methylamino]propanoyl-methylamino]methoxy]-4-oxobut-2-enoic acid (CID 156532004) is (E)-4-[[3-[[(4S)-4-[7-[6-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexyl]-methylamino]propanoyl-methylamino]methoxy]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[[3-[[(4S)-4-[7-[6-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexyl]-methylamino]propanoyl-methylamino]methoxy]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[[3-[[(4S)-4-[7-[6-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexyl]-methylamino]propanoyl-methylamino]methoxy]-4-oxobut-2-enoic acid is CC(C)[C@H](CCCN(C)CCC(=O)N(C)COC(=O)/C=C/C(=O)O)N1CC2(CCN(c3ncnnc3Oc3ccc(F)cc3C(=O)N(C(C)C)C(C)C)C2)C1.
What is the InChIKey of (E)-4-[[3-[[(4S)-4-[7-[6-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexyl]-methylamino]propanoyl-methylamino]methoxy]-4-oxobut-2-enoic acid?
The InChIKey is ONVZWZKXJLRRGZ-WQEHWUEJSA-N. The full InChI is InChI=1S/C39H57FN8O7/c1-26(2)31(10-9-17-44(7)18-15-33(49)45(8)25-54-35(52)14-13-34(50)51)47-22-39(23-47)16-19-46(21-39)36-37(43-42-24-41-36)55-32-12-11-29(40)20-30(32)38(53)48(27(3)4)28(5)6/h11-14,20,24,26-28,31H,9-10,15-19,21-23,25H2,1-8H3,(H,50,51)/b14-13+/t31-/m0/s1.
What are the key properties of (E)-4-[[3-[[(4S)-4-[7-[6-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexyl]-methylamino]propanoyl-methylamino]methoxy]-4-oxobut-2-enoic acid?
(E)-4-[[3-[[(4S)-4-[7-[6-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexyl]-methylamino]propanoyl-methylamino]methoxy]-4-oxobut-2-enoic acid has a molecular weight of 768.93 g/mol, XLogP of 4.30, 19 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[3-[[(4S)-4-[7-[6-[2-[di(propan-2-yl)carbamoyl]-4-fluorophenoxy]-1,2,4-triazin-5-yl]-2,7-diazaspiro[3.4]octan-2-yl]-5-methylhexyl]-methylamino]propanoyl-methylamino]methoxy]-4-oxobut-2-enoic acid is sourced from PubChem (CID 156532004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).