(2S,4R)-1-[(2S)-2-[3-[2-[4-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]piperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

C42H55N11O7 — CID 139577209

IUPAC(2S,4R)-1-[(2S)-2-[3-[2-[4-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]piperazin-1-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(OCCN2CCN(CCOc3cc(N4C5CCC4CN(c4cc(-c6ccccc6O)nnc4N)C5)ccn3)CC2)no1
InChIInChI=1S/C42H55N11O7/c1-26(2)39(42(57)52-25-30(54)20-34(52)41(44)56)36-22-38(48-60-36)59-18-16-50-13-11-49(12-14-50)15-17-58-37-19-27(9-10-45-37)53-28-7-8-29(53)24-51(23-28)33-21-32(46-47-40(33)43)31-5-3-4-6-35(31)55/h3-6,9-10,19,21-22,26,28-30,34,39,54-55H,7-8,11-18,20,23-25H2,1-2H3,(H2,43,47)(H2,44,56)/t28?,29?,30-,34+,39+/m1/s1
InChIKeyMBYJHJJJNDXDDX-QETAEYJSSA-N
MW825.97 g/mol
LogP1.93
Rot. Bonds15

About (2S,4R)-1-[(2S)-2-[3-[2-[4-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]piperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide

(2S,4R)-1-[(2S)-2-[3-[2-[4-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]piperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (PubChem CID 139577209) has the molecular formula C42H55N11O7 and a molecular weight of 825.97 g/mol. Its IUPAC name is (2S,4R)-1-[(2S)-2-[3-[2-[4-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]piperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,4R)-1-[(2S)-2-[3-[2-[4-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]piperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide
PubChem CID139577209
Molecular FormulaC42H55N11O7
Molecular Weight825.97 g/mol
Exact Mass825.43
IUPAC Name(2S,4R)-1-[(2S)-2-[3-[2-[4-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]piperazin-1-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(OCCN2CCN(CCOc3cc(N4C5CCC4CN(c4cc(-c6ccccc6O)nnc4N)C5)ccn3)CC2)no1
InChIInChI=1S/C42H55N11O7/c1-26(2)39(42(57)52-25-30(54)20-34(52)41(44)56)36-22-38(48-60-36)59-18-16-50-13-11-49(12-14-50)15-17-58-37-19-27(9-10-45-37)53-28-7-8-29(53)24-51(23-28)33-21-32(46-47-40(33)43)31-5-3-4-6-35(31)55/h3-6,9-10,19,21-22,26,28-30,34,39,54-55H,7-8,11-18,20,23-25H2,1-2H3,(H2,43,47)(H2,44,56)/t28?,29?,30-,34+,39+/m1/s1
InChIKeyMBYJHJJJNDXDDX-QETAEYJSSA-N
XLogP1.93
TPSA226.00 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500825.97
LogP ≤ 51.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Analyze (2S,4R)-1-[(2S)-2-[3-[2-[4-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]piperazin-1-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-[(2S)-2-[3-[2-[4-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]piperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The IUPAC name of (2S,4R)-1-[(2S)-2-[3-[2-[4-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]piperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide (CID 139577209) is (2S,4R)-1-[(2S)-2-[3-[2-[4-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]piperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,4R)-1-[(2S)-2-[3-[2-[4-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]piperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The canonical SMILES for (2S,4R)-1-[(2S)-2-[3-[2-[4-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]piperazin-1-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(OCCN2CCN(CCOc3cc(N4C5CCC4CN(c4cc(-c6ccccc6O)nnc4N)C5)ccn3)CC2)no1.
What is the InChIKey of (2S,4R)-1-[(2S)-2-[3-[2-[4-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]piperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
The InChIKey is MBYJHJJJNDXDDX-QETAEYJSSA-N. The full InChI is InChI=1S/C42H55N11O7/c1-26(2)39(42(57)52-25-30(54)20-34(52)41(44)56)36-22-38(48-60-36)59-18-16-50-13-11-49(12-14-50)15-17-58-37-19-27(9-10-45-37)53-28-7-8-29(53)24-51(23-28)33-21-32(46-47-40(33)43)31-5-3-4-6-35(31)55/h3-6,9-10,19,21-22,26,28-30,34,39,54-55H,7-8,11-18,20,23-25H2,1-2H3,(H2,43,47)(H2,44,56)/t28?,29?,30-,34+,39+/m1/s1.
What are the key properties of (2S,4R)-1-[(2S)-2-[3-[2-[4-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]piperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide?
(2S,4R)-1-[(2S)-2-[3-[2-[4-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]piperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide has a molecular weight of 825.97 g/mol, XLogP of 1.93, 15 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(2S)-2-[3-[2-[4-[2-[[4-[3-[3-amino-6-(2-hydroxyphenyl)pyridazin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]-2-pyridinyl]oxy]ethyl]piperazin-1-yl]ethoxy]-1,2-oxazol-5-yl]-3-methylbutanoyl]-4-hydroxypyrrolidine-2-carboxamide is sourced from PubChem (CID 139577209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).