(3S)-1-[2-[4-[3-[1-(1-cyclononyl-5-ethoxy-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]acetyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyrrolidine-3-carboxamide

C42H69F2N5O9 — CID 167070479

IUPAC(3S)-1-[2-[4-[3-[1-(1-cyclononyl-5-ethoxy-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]acetyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyrrolidine-3-carboxamide
SMILESCCOC1CNC(N2CCC(CCCOc3cc(F)c(CC(=O)N4CC[C@H](C(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C4)c(F)c3)CC2)N(C2CCCCCCCC2)C1
InChIInChI=1S/C42H69F2N5O9/c1-2-57-32-23-46-42(49(26-32)30-11-7-5-3-4-6-8-12-30)47-16-13-28(14-17-47)10-9-19-58-31-20-34(43)33(35(44)21-31)22-38(53)48-18-15-29(25-48)41(56)45-24-36(51)39(54)40(55)37(52)27-50/h20-21,28-30,32,36-37,39-40,42,46,50-52,54-55H,2-19,22-27H2,1H3,(H,45,56)/t29-,32?,36-,37+,39+,40+,42?/m0/s1
InChIKeyBYMXTEUVEJNSKF-FFWYQNBCSA-N
MW826.04 g/mol
LogP1.88
Rot. Bonds18

About (3S)-1-[2-[4-[3-[1-(1-cyclononyl-5-ethoxy-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]acetyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyrrolidine-3-carboxamide

(3S)-1-[2-[4-[3-[1-(1-cyclononyl-5-ethoxy-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]acetyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyrrolidine-3-carboxamide (PubChem CID 167070479) has the molecular formula C42H69F2N5O9 and a molecular weight of 826.04 g/mol. Its IUPAC name is (3S)-1-[2-[4-[3-[1-(1-cyclononyl-5-ethoxy-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]acetyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3S)-1-[2-[4-[3-[1-(1-cyclononyl-5-ethoxy-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]acetyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyrrolidine-3-carboxamide
PubChem CID167070479
Molecular FormulaC42H69F2N5O9
Molecular Weight826.04 g/mol
Exact Mass825.51
IUPAC Name(3S)-1-[2-[4-[3-[1-(1-cyclononyl-5-ethoxy-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]acetyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyrrolidine-3-carboxamide
SMILESCCOC1CNC(N2CCC(CCCOc3cc(F)c(CC(=O)N4CC[C@H](C(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C4)c(F)c3)CC2)N(C2CCCCCCCC2)C1
InChIInChI=1S/C42H69F2N5O9/c1-2-57-32-23-46-42(49(26-32)30-11-7-5-3-4-6-8-12-30)47-16-13-28(14-17-47)10-9-19-58-31-20-34(43)33(35(44)21-31)22-38(53)48-18-15-29(25-48)41(56)45-24-36(51)39(54)40(55)37(52)27-50/h20-21,28-30,32,36-37,39-40,42,46,50-52,54-55H,2-19,22-27H2,1H3,(H,45,56)/t29-,32?,36-,37+,39+,40+,42?/m0/s1
InChIKeyBYMXTEUVEJNSKF-FFWYQNBCSA-N
XLogP1.88
TPSA187.53 Ų
H-Bond Donors7
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500826.04
LogP ≤ 51.88
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze (3S)-1-[2-[4-[3-[1-(1-cyclononyl-5-ethoxy-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]acetyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyrrolidine-3-carboxamide with MolForge

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Related Compounds

2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone
CID 165038784
[3-(trifluoromethyl)oxetan-3-yl] 4-[3-[3,5-difluoro-4-[2-oxo-2-[4-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]piperazin-1-yl]ethyl]phenoxy]propyl]piperidine-1-carboxylate
CID 171744344
2-[2-fluoro-4-[3-[1-(5-propylpyrimidin-2-yl)piperidin-4-yl]propoxy]phenyl]-1-[3-[[[(2S,3R,4R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone
CID 156723824
2-[4-[3-[1-(5-ethoxypyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]-1-[3-(hydroxymethyl)azetidin-1-yl]ethanone
CID 164773737
1-[3-[[[(5S)-5,6-dihydroxyhexyl]amino]methyl]azetidin-1-yl]-2-[4-[3-[1-(5-ethylpyrimidin-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]ethanone
CID 167070461
2-[5-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxy]-3-fluoro-2-pyridinyl]-1-[3-[(4S,5R,6R,7R)-4,5,6,7,8-pentahydroxyoctyl]azetidin-1-yl]ethanone
CID 165042399
2-[2,6-difluoro-4-(5-piperidin-4-ylpentoxy)phenyl]-1-(3-fluoroazetidin-1-yl)ethanone
CID 123294445
2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2-fluorocyclohexyl]-1-[3-[2-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]ethyl]azetidin-1-yl]ethanone
CID 164773829
2-[4-[3-[1-(5-chloro-1,3-diazinan-2-yl)piperidin-4-yl]propoxymethyl]-2-fluorocyclohexyl]-1-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone
CID 164773821
2-[4-[3-[1-(5-chloropyrimidin-2-yl)piperidin-4-yl]propoxymethyl]-2-fluorophenyl]-1-[3-[[[(2S,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]ethanone
CID 166039724
1-[3-[[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]methyl]azetidin-1-yl]-2-[4-(3-piperidin-1-id-4-ylpropoxy)phenyl]ethanone;tungsten
CID 164773750
2-[4-[3-[1-[1-(3-amino-2-chloropropyl)-1-methylpyrrolidin-1-ium-2-yl]piperidin-4-yl]propoxy]-2-fluorophenyl]-1-[2-[(2S,4R)-2,3,4,5-tetrahydroxypentyl]-2,7-diazaspiro[3.5]nonan-7-yl]ethanone
CID 165404547

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[2-[4-[3-[1-(1-cyclononyl-5-ethoxy-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]acetyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyrrolidine-3-carboxamide?
The IUPAC name of (3S)-1-[2-[4-[3-[1-(1-cyclononyl-5-ethoxy-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]acetyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyrrolidine-3-carboxamide (CID 167070479) is (3S)-1-[2-[4-[3-[1-(1-cyclononyl-5-ethoxy-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]acetyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyrrolidine-3-carboxamide.
What is the SMILES notation for (3S)-1-[2-[4-[3-[1-(1-cyclononyl-5-ethoxy-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]acetyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyrrolidine-3-carboxamide?
The canonical SMILES for (3S)-1-[2-[4-[3-[1-(1-cyclononyl-5-ethoxy-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]acetyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyrrolidine-3-carboxamide is CCOC1CNC(N2CCC(CCCOc3cc(F)c(CC(=O)N4CC[C@H](C(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C4)c(F)c3)CC2)N(C2CCCCCCCC2)C1.
What is the InChIKey of (3S)-1-[2-[4-[3-[1-(1-cyclononyl-5-ethoxy-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]acetyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyrrolidine-3-carboxamide?
The InChIKey is BYMXTEUVEJNSKF-FFWYQNBCSA-N. The full InChI is InChI=1S/C42H69F2N5O9/c1-2-57-32-23-46-42(49(26-32)30-11-7-5-3-4-6-8-12-30)47-16-13-28(14-17-47)10-9-19-58-31-20-34(43)33(35(44)21-31)22-38(53)48-18-15-29(25-48)41(56)45-24-36(51)39(54)40(55)37(52)27-50/h20-21,28-30,32,36-37,39-40,42,46,50-52,54-55H,2-19,22-27H2,1H3,(H,45,56)/t29-,32?,36-,37+,39+,40+,42?/m0/s1.
What are the key properties of (3S)-1-[2-[4-[3-[1-(1-cyclononyl-5-ethoxy-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]acetyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyrrolidine-3-carboxamide?
(3S)-1-[2-[4-[3-[1-(1-cyclononyl-5-ethoxy-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]acetyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyrrolidine-3-carboxamide has a molecular weight of 826.04 g/mol, XLogP of 1.88, 18 rotatable bonds, 7 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[2-[4-[3-[1-(1-cyclononyl-5-ethoxy-1,3-diazinan-2-yl)piperidin-4-yl]propoxy]-2,6-difluorophenyl]acetyl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]pyrrolidine-3-carboxamide is sourced from PubChem (CID 167070479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).