(4R)-2-butoxycarbonyl-2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-4-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]pentanoic acid

C33H40F3N7O8 — CID 129302105

IUPAC(4R)-2-butoxycarbonyl-2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-4-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]pentanoic acid
SMILESCCCCOC(=O)C(C[C@@H](F)Cn1cc(C(=O)OC(C)(C)C)nn1)(C(=O)O)c1ccc(NC(=O)Cc2cc(OC3CC(F)(F)C3)cc(C)n2)nn1
InChIInChI=1S/C33H40F3N7O8/c1-6-7-10-49-30(48)33(29(46)47,14-20(34)17-43-18-24(39-42-43)28(45)51-31(3,4)5)25-8-9-26(41-40-25)38-27(44)13-21-12-22(11-19(2)37-21)50-23-15-32(35,36)16-23/h8-9,11-12,18,20,23H,6-7,10,13-17H2,1-5H3,(H,46,47)(H,38,41,44)/t20-,33?/m1/s1
InChIKeyGYOAGKASOANDKG-SMAGUSHISA-N
MW719.72 g/mol
LogP4.18
Rot. Bonds16

About (4R)-2-butoxycarbonyl-2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-4-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]pentanoic acid

(4R)-2-butoxycarbonyl-2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-4-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]pentanoic acid (PubChem CID 129302105) has the molecular formula C33H40F3N7O8 and a molecular weight of 719.72 g/mol. Its IUPAC name is (4R)-2-butoxycarbonyl-2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-4-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]pentanoic acid.

Molecular Properties

Compound Name(4R)-2-butoxycarbonyl-2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-4-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]pentanoic acid
PubChem CID129302105
Molecular FormulaC33H40F3N7O8
Molecular Weight719.72 g/mol
Exact Mass719.29
IUPAC Name(4R)-2-butoxycarbonyl-2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-4-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]pentanoic acid
SMILESCCCCOC(=O)C(C[C@@H](F)Cn1cc(C(=O)OC(C)(C)C)nn1)(C(=O)O)c1ccc(NC(=O)Cc2cc(OC3CC(F)(F)C3)cc(C)n2)nn1
InChIInChI=1S/C33H40F3N7O8/c1-6-7-10-49-30(48)33(29(46)47,14-20(34)17-43-18-24(39-42-43)28(45)51-31(3,4)5)25-8-9-26(41-40-25)38-27(44)13-21-12-22(11-19(2)37-21)50-23-15-32(35,36)16-23/h8-9,11-12,18,20,23H,6-7,10,13-17H2,1-5H3,(H,46,47)(H,38,41,44)/t20-,33?/m1/s1
InChIKeyGYOAGKASOANDKG-SMAGUSHISA-N
XLogP4.18
TPSA197.61 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds16
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500719.72
LogP ≤ 54.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-butoxycarbonyl-2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-4-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]pentanoic acid?
The IUPAC name of (4R)-2-butoxycarbonyl-2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-4-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]pentanoic acid (CID 129302105) is (4R)-2-butoxycarbonyl-2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-4-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]pentanoic acid.
What is the SMILES notation for (4R)-2-butoxycarbonyl-2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-4-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]pentanoic acid?
The canonical SMILES for (4R)-2-butoxycarbonyl-2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-4-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]pentanoic acid is CCCCOC(=O)C(C[C@@H](F)Cn1cc(C(=O)OC(C)(C)C)nn1)(C(=O)O)c1ccc(NC(=O)Cc2cc(OC3CC(F)(F)C3)cc(C)n2)nn1.
What is the InChIKey of (4R)-2-butoxycarbonyl-2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-4-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]pentanoic acid?
The InChIKey is GYOAGKASOANDKG-SMAGUSHISA-N. The full InChI is InChI=1S/C33H40F3N7O8/c1-6-7-10-49-30(48)33(29(46)47,14-20(34)17-43-18-24(39-42-43)28(45)51-31(3,4)5)25-8-9-26(41-40-25)38-27(44)13-21-12-22(11-19(2)37-21)50-23-15-32(35,36)16-23/h8-9,11-12,18,20,23H,6-7,10,13-17H2,1-5H3,(H,46,47)(H,38,41,44)/t20-,33?/m1/s1.
What are the key properties of (4R)-2-butoxycarbonyl-2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-4-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]pentanoic acid?
(4R)-2-butoxycarbonyl-2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-4-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]pentanoic acid has a molecular weight of 719.72 g/mol, XLogP of 4.18, 16 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-butoxycarbonyl-2-[6-[[2-[4-(3,3-difluorocyclobutyl)oxy-6-methyl-2-pyridinyl]acetyl]amino]pyridazin-3-yl]-4-fluoro-5-[4-[(2-methylpropan-2-yl)oxycarbonyl]triazol-1-yl]pentanoic acid is sourced from PubChem (CID 129302105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).