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

C37H56N4O6 — CID 162836463

IUPAC1-[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
SMILESCCCCC[C@H](C=CC(=O)CCc1ccc(O)c(OC)c1)Cc1cc(N/C(N)=N/C)c(O)c(O[C@@]2(CNC)CC[C@H](CCOC)C2)c1
InChIInChI=1S/C37H56N4O6/c1-6-7-8-9-26(10-13-30(42)14-11-27-12-15-32(43)33(22-27)46-5)20-29-21-31(41-36(38)40-3)35(44)34(23-29)47-37(25-39-2)18-16-28(24-37)17-19-45-4/h10,12-13,15,21-23,26,28,39,43-44H,6-9,11,14,16-20,24-25H2,1-5H3,(H3,38,40,41)/t26-,28-,37+/m1/s1
InChIKeyLRDNRZSVAQJRPV-JDZAZUFCSA-N
MW652.88 g/mol
LogP6.13
Rot. Bonds20

About 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

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 (PubChem CID 162836463) has the molecular formula C37H56N4O6 and a molecular weight of 652.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID162836463
Molecular FormulaC37H56N4O6
Molecular Weight652.88 g/mol
Exact Mass652.42
IUPAC Name1-[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
SMILESCCCCC[C@H](C=CC(=O)CCc1ccc(O)c(OC)c1)Cc1cc(N/C(N)=N/C)c(O)c(O[C@@]2(CNC)CC[C@H](CCOC)C2)c1
InChIInChI=1S/C37H56N4O6/c1-6-7-8-9-26(10-13-30(42)14-11-27-12-15-32(43)33(22-27)46-5)20-29-21-31(41-36(38)40-3)35(44)34(23-29)47-37(25-39-2)18-16-28(24-37)17-19-45-4/h10,12-13,15,21-23,26,28,39,43-44H,6-9,11,14,16-20,24-25H2,1-5H3,(H3,38,40,41)/t26-,28-,37+/m1/s1
InChIKeyLRDNRZSVAQJRPV-JDZAZUFCSA-N
XLogP6.13
TPSA147.66 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.88
LogP ≤ 56.13
H-Bond Donors ≤ 55
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
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
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
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
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,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
(E,6R)-6-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dodec-4-en-3-one
CID 163096599
(6R)-6-hydroxy-1-(4-hydroxy-3-methoxyphenyl)dec-4-en-3-one
CID 162944026
(6S)-6-butyl-1-(4-hydroxy-3-methoxyphenyl)-9-methyldec-4-en-3-one
CID 162992175
1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-[1-(methylaminomethyl)cyclopentyl]oxyphenyl]hept-4-en-3-one
CID 162839670
19-hydroxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-20-[3-(2-methoxyethyl)-1-(methylaminomethyl)cyclopentyl]oxy-16-methylimino-15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yn-6-one
CID 163084773
1-[(1R,13S,14S)-14-[(2R)-2-hydroxy-2-methoxyethyl]-5-[7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-1-(methylaminomethyl)-2,9-dioxatricyclo[11.2.1.03,8]hexadeca-3,5,7-trien-10-yn-7-yl]-2-methylguanidine
CID 162877748

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCC[C@H](C=CC(=O)CCc1ccc(O)c(OC)c1)Cc1cc(N/C(N)=N/C)c(O)c(O[C@@]2(CNC)CC[C@H](CCOC)C2)c1.
What is the InChIKey of 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?
The InChIKey is LRDNRZSVAQJRPV-JDZAZUFCSA-N. The full InChI is InChI=1S/C37H56N4O6/c1-6-7-8-9-26(10-13-30(42)14-11-27-12-15-32(43)33(22-27)46-5)20-29-21-31(41-36(38)40-3)35(44)34(23-29)47-37(25-39-2)18-16-28(24-37)17-19-45-4/h10,12-13,15,21-23,26,28,39,43-44H,6-9,11,14,16-20,24-25H2,1-5H3,(H3,38,40,41)/t26-,28-,37+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 652.88 g/mol, XLogP of 6.13, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162836463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).