(2S,4R)-1-[(2R)-2-[3-[2-[2-[2-[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]ethoxy]-7-azaspiro[3.5]nonan-7-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

C43H61N9O8 — CID 139577148

IUPAC(2S,4R)-1-[(2R)-2-[3-[2-[2-[2-[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]ethoxy]-7-azaspiro[3.5]nonan-7-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(N)=O)c1cc(OCCN2CCC3(CC2)CC(OCCN2CCOC4(CCN(c5cc(-c6ccccc6O)nnc5N)CC4)C2)C3)no1
InChIInChI=1S/C43H61N9O8/c1-28(2)38(41(56)52-26-29(53)21-34(52)40(45)55)36-23-37(48-60-36)58-19-15-49-11-7-42(8-12-49)24-30(25-42)57-18-16-50-17-20-59-43(27-50)9-13-51(14-10-43)33-22-32(46-47-39(33)44)31-5-3-4-6-35(31)54/h3-6,22-23,28-30,34,38,53-54H,7-21,24-27H2,1-2H3,(H2,44,47)(H2,45,55)/t29-,34+,38-/m1/s1
InChIKeyIHHCXHNDSGNRAB-RXGXYBFZSA-N
MW832.02 g/mol
LogP2.62
Rot. Bonds14

About (2S,4R)-1-[(2R)-2-[3-[2-[2-[2-[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]ethoxy]-7-azaspiro[3.5]nonan-7-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2R)-2-[3-[2-[2-[2-[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]ethoxy]-7-azaspiro[3.5]nonan-7-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 139577148) has the molecular formula C43H61N9O8 and a molecular weight of 832.02 g/mol. Its IUPAC name is (2S,4R)-1-[(2R)-2-[3-[2-[2-[2-[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]ethoxy]-7-azaspiro[3.5]nonan-7-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2R)-2-[3-[2-[2-[2-[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]ethoxy]-7-azaspiro[3.5]nonan-7-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID139577148
Molecular FormulaC43H61N9O8
Molecular Weight832.02 g/mol
Exact Mass831.46
IUPAC Name(2S,4R)-1-[(2R)-2-[3-[2-[2-[2-[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]ethoxy]-7-azaspiro[3.5]nonan-7-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
SMILESCC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(N)=O)c1cc(OCCN2CCC3(CC2)CC(OCCN2CCOC4(CCN(c5cc(-c6ccccc6O)nnc5N)CC4)C2)C3)no1
InChIInChI=1S/C43H61N9O8/c1-28(2)38(41(56)52-26-29(53)21-34(52)40(45)55)36-23-37(48-60-36)58-19-15-49-11-7-42(8-12-49)24-30(25-42)57-18-16-50-17-20-59-43(27-50)9-13-51(14-10-43)33-22-32(46-47-39(33)44)31-5-3-4-6-35(31)54/h3-6,22-23,28-30,34,38,53-54H,7-21,24-27H2,1-2H3,(H2,44,47)(H2,45,55)/t29-,34+,38-/m1/s1
InChIKeyIHHCXHNDSGNRAB-RXGXYBFZSA-N
XLogP2.62
TPSA219.10 Ų
H-Bond Donors4
H-Bond Acceptors15
Rotatable Bonds14
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500832.02
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1015

Analyze (2S,4R)-1-[(2R)-2-[3-[2-[2-[2-[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]ethoxy]-7-azaspiro[3.5]nonan-7-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(2R)-2-[3-[2-[2-[2-[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]ethoxy]-7-azaspiro[3.5]nonan-7-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2R)-2-[3-[2-[2-[2-[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]ethoxy]-7-azaspiro[3.5]nonan-7-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 139577148) is (2S,4R)-1-[(2R)-2-[3-[2-[2-[2-[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]ethoxy]-7-azaspiro[3.5]nonan-7-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2R)-2-[3-[2-[2-[2-[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]ethoxy]-7-azaspiro[3.5]nonan-7-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2R)-2-[3-[2-[2-[2-[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]ethoxy]-7-azaspiro[3.5]nonan-7-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is CC(C)[C@@H](C(=O)N1C[C@H](O)C[C@H]1C(N)=O)c1cc(OCCN2CCC3(CC2)CC(OCCN2CCOC4(CCN(c5cc(-c6ccccc6O)nnc5N)CC4)C2)C3)no1.
What is the InChIKey of (2S,4R)-1-[(2R)-2-[3-[2-[2-[2-[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]ethoxy]-7-azaspiro[3.5]nonan-7-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is IHHCXHNDSGNRAB-RXGXYBFZSA-N. The full InChI is InChI=1S/C43H61N9O8/c1-28(2)38(41(56)52-26-29(53)21-34(52)40(45)55)36-23-37(48-60-36)58-19-15-49-11-7-42(8-12-49)24-30(25-42)57-18-16-50-17-20-59-43(27-50)9-13-51(14-10-43)33-22-32(46-47-39(33)44)31-5-3-4-6-35(31)54/h3-6,22-23,28-30,34,38,53-54H,7-21,24-27H2,1-2H3,(H2,44,47)(H2,45,55)/t29-,34+,38-/m1/s1.
What are the key properties of (2S,4R)-1-[(2R)-2-[3-[2-[2-[2-[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]ethoxy]-7-azaspiro[3.5]nonan-7-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-1-[(2R)-2-[3-[2-[2-[2-[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]ethoxy]-7-azaspiro[3.5]nonan-7-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 832.02 g/mol, XLogP of 2.62, 14 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2R)-2-[3-[2-[2-[2-[9-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]ethoxy]-7-azaspiro[3.5]nonan-7-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 139577148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).