1-[2-hydroxy-5-[(2S,3R,7S)-2-[(E)-5-(4-hydroxy-3-methoxyphenyl)-3-oxopent-1-enyl]-3,7-dimethyl-9-(methylamino)nonyl]-3-[2-(methylamino)ethoxy]phenyl]-2-methylguanidine

C35H55N5O5 — CID 162828248

IUPAC1-[2-hydroxy-5-[(2S,3R,7S)-2-[(E)-5-(4-hydroxy-3-methoxyphenyl)-3-oxopent-1-enyl]-3,7-dimethyl-9-(methylamino)nonyl]-3-[2-(methylamino)ethoxy]phenyl]-2-methylguanidine
SMILESC/N=C(\N)Nc1cc(C[C@H](/C=C/C(=O)CCc2ccc(O)c(OC)c2)[C@H](C)CCC[C@H](C)CCNC)cc(OCCNC)c1O
InChIInChI=1S/C35H55N5O5/c1-24(16-17-37-3)8-7-9-25(2)28(12-14-29(41)13-10-26-11-15-31(42)32(22-26)44-6)20-27-21-30(40-35(36)39-5)34(43)33(23-27)45-19-18-38-4/h11-12,14-15,21-25,28,37-38,42-43H,7-10,13,16-20H2,1-6H3,(H3,36,39,40)/b14-12+/t24-,25+,28-/m0/s1
InChIKeyFIBPBHPUHWBQCL-DJVNQDJYSA-N
MW625.86 g/mol
LogP5.03
Rot. Bonds21

About 1-[2-hydroxy-5-[(2S,3R,7S)-2-[(E)-5-(4-hydroxy-3-methoxyphenyl)-3-oxopent-1-enyl]-3,7-dimethyl-9-(methylamino)nonyl]-3-[2-(methylamino)ethoxy]phenyl]-2-methylguanidine

1-[2-hydroxy-5-[(2S,3R,7S)-2-[(E)-5-(4-hydroxy-3-methoxyphenyl)-3-oxopent-1-enyl]-3,7-dimethyl-9-(methylamino)nonyl]-3-[2-(methylamino)ethoxy]phenyl]-2-methylguanidine (PubChem CID 162828248) has the molecular formula C35H55N5O5 and a molecular weight of 625.86 g/mol. Its IUPAC name is 1-[2-hydroxy-5-[(2S,3R,7S)-2-[(E)-5-(4-hydroxy-3-methoxyphenyl)-3-oxopent-1-enyl]-3,7-dimethyl-9-(methylamino)nonyl]-3-[2-(methylamino)ethoxy]phenyl]-2-methylguanidine.

Molecular Properties

Compound Name1-[2-hydroxy-5-[(2S,3R,7S)-2-[(E)-5-(4-hydroxy-3-methoxyphenyl)-3-oxopent-1-enyl]-3,7-dimethyl-9-(methylamino)nonyl]-3-[2-(methylamino)ethoxy]phenyl]-2-methylguanidine
PubChem CID162828248
Molecular FormulaC35H55N5O5
Molecular Weight625.86 g/mol
Exact Mass625.42
IUPAC Name1-[2-hydroxy-5-[(2S,3R,7S)-2-[(E)-5-(4-hydroxy-3-methoxyphenyl)-3-oxopent-1-enyl]-3,7-dimethyl-9-(methylamino)nonyl]-3-[2-(methylamino)ethoxy]phenyl]-2-methylguanidine
SMILESC/N=C(\N)Nc1cc(C[C@H](/C=C/C(=O)CCc2ccc(O)c(OC)c2)[C@H](C)CCC[C@H](C)CCNC)cc(OCCNC)c1O
InChIInChI=1S/C35H55N5O5/c1-24(16-17-37-3)8-7-9-25(2)28(12-14-29(41)13-10-26-11-15-31(42)32(22-26)44-6)20-27-21-30(40-35(36)39-5)34(43)33(23-27)45-19-18-38-4/h11-12,14-15,21-25,28,37-38,42-43H,7-10,13,16-20H2,1-6H3,(H3,36,39,40)/b14-12+/t24-,25+,28-/m0/s1
InChIKeyFIBPBHPUHWBQCL-DJVNQDJYSA-N
XLogP5.03
TPSA150.46 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds21
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500625.86
LogP ≤ 55.03
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-hydroxy-5-[(2S)-7-(4-hydroxy-3-methoxyphenyl)-5-oxo-2-pentylhept-3-enyl]-3-[2-(methylamino)ethoxy]phenyl]-2-methylguanidine
CID 162838189
1-[5-[2-(3-ethyl-5-oxopentyl)-7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-2-hydroxy-3-[2-(methylamino)ethoxy]phenyl]-2-methylguanidine
CID 163084718
1-[2-hydroxy-5-[(2S)-7-(4-hydroxy-3-methoxyphenyl)-5-oxo-2-pentylhept-3-enyl]-3-[(1S,3R)-3-(2-methoxyethyl)-1-(methylaminomethyl)cyclopentyl]oxyphenyl]-2-methylguanidine
CID 162836463
(6R)-6-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one
CID 162944026
3-[3-[2-hydroxy-5-[7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-3-[(N'-methylcarbamimidoyl)amino]phenoxy]-3-(methylaminomethyl)cyclopentyl]propanoic acid
CID 162919689
(E,6R)-6-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one
CID 163096599
1-[2-hydroxy-3-[3-(2-hydroxy-2-methoxyethyl)-1-(methylaminomethyl)cyclopentyl]oxy-5-[1-[6-(4-hydroxy-3-methoxyphenyl)-4-oxohex-2-enyl]cyclopentyl]phenyl]-2-methylguanidine
CID 162840867
(6S)-6-butyl-1-(4-hydroxy-3-methoxyphenyl)-9-methyldec-4-en-3-one
CID 162992175
1-[2-hydroxy-5-[1-[(E)-6-(4-hydroxy-3-methoxyphenyl)-4-oxohex-2-enyl]cyclopentyl]-3-[(1S,3S)-3-[2-[[[(2S)-2-hydroxypropyl]amino]methoxy]ethyl]-1-(methylaminomethyl)cyclopentyl]oxyphenyl]-2-methylguanidine
CID 163099600
(Z)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 91715816
(E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 5318568
5-(3,4-dimethoxyphenyl)-N,3-dimethylpentan-1-amine
CID 65304508

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-5-[(2S,3R,7S)-2-[(E)-5-(4-hydroxy-3-methoxyphenyl)-3-oxopent-1-enyl]-3,7-dimethyl-9-(methylamino)nonyl]-3-[2-(methylamino)ethoxy]phenyl]-2-methylguanidine?
The IUPAC name of 1-[2-hydroxy-5-[(2S,3R,7S)-2-[(E)-5-(4-hydroxy-3-methoxyphenyl)-3-oxopent-1-enyl]-3,7-dimethyl-9-(methylamino)nonyl]-3-[2-(methylamino)ethoxy]phenyl]-2-methylguanidine (CID 162828248) is 1-[2-hydroxy-5-[(2S,3R,7S)-2-[(E)-5-(4-hydroxy-3-methoxyphenyl)-3-oxopent-1-enyl]-3,7-dimethyl-9-(methylamino)nonyl]-3-[2-(methylamino)ethoxy]phenyl]-2-methylguanidine.
What is the SMILES notation for 1-[2-hydroxy-5-[(2S,3R,7S)-2-[(E)-5-(4-hydroxy-3-methoxyphenyl)-3-oxopent-1-enyl]-3,7-dimethyl-9-(methylamino)nonyl]-3-[2-(methylamino)ethoxy]phenyl]-2-methylguanidine?
The canonical SMILES for 1-[2-hydroxy-5-[(2S,3R,7S)-2-[(E)-5-(4-hydroxy-3-methoxyphenyl)-3-oxopent-1-enyl]-3,7-dimethyl-9-(methylamino)nonyl]-3-[2-(methylamino)ethoxy]phenyl]-2-methylguanidine is C/N=C(\N)Nc1cc(C[C@H](/C=C/C(=O)CCc2ccc(O)c(OC)c2)[C@H](C)CCC[C@H](C)CCNC)cc(OCCNC)c1O.
What is the InChIKey of 1-[2-hydroxy-5-[(2S,3R,7S)-2-[(E)-5-(4-hydroxy-3-methoxyphenyl)-3-oxopent-1-enyl]-3,7-dimethyl-9-(methylamino)nonyl]-3-[2-(methylamino)ethoxy]phenyl]-2-methylguanidine?
The InChIKey is FIBPBHPUHWBQCL-DJVNQDJYSA-N. The full InChI is InChI=1S/C35H55N5O5/c1-24(16-17-37-3)8-7-9-25(2)28(12-14-29(41)13-10-26-11-15-31(42)32(22-26)44-6)20-27-21-30(40-35(36)39-5)34(43)33(23-27)45-19-18-38-4/h11-12,14-15,21-25,28,37-38,42-43H,7-10,13,16-20H2,1-6H3,(H3,36,39,40)/b14-12+/t24-,25+,28-/m0/s1.
What are the key properties of 1-[2-hydroxy-5-[(2S,3R,7S)-2-[(E)-5-(4-hydroxy-3-methoxyphenyl)-3-oxopent-1-enyl]-3,7-dimethyl-9-(methylamino)nonyl]-3-[2-(methylamino)ethoxy]phenyl]-2-methylguanidine?
1-[2-hydroxy-5-[(2S,3R,7S)-2-[(E)-5-(4-hydroxy-3-methoxyphenyl)-3-oxopent-1-enyl]-3,7-dimethyl-9-(methylamino)nonyl]-3-[2-(methylamino)ethoxy]phenyl]-2-methylguanidine has a molecular weight of 625.86 g/mol, XLogP of 5.03, 21 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-5-[(2S,3R,7S)-2-[(E)-5-(4-hydroxy-3-methoxyphenyl)-3-oxopent-1-enyl]-3,7-dimethyl-9-(methylamino)nonyl]-3-[2-(methylamino)ethoxy]phenyl]-2-methylguanidine is sourced from PubChem (CID 162828248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).