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

C39H59N5O7 — CID 163099600

IUPAC1-[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
SMILESC/N=C(\N)Nc1cc(C2(C/C=C/C(=O)CCc3ccc(O)c(OC)c3)CCCC2)cc(O[C@@]2(CNC)CC[C@@H](CCOCNC[C@H](C)O)C2)c1O
InChIInChI=1S/C39H59N5O7/c1-27(45)24-43-26-50-19-14-29-13-18-39(23-29,25-41-2)51-35-22-30(21-32(36(35)48)44-37(40)42-3)38(15-5-6-16-38)17-7-8-31(46)11-9-28-10-12-33(47)34(20-28)49-4/h7-8,10,12,20-22,27,29,41,43,45,47-48H,5-6,9,11,13-19,23-26H2,1-4H3,(H3,40,42,44)/b8-7+/t27-,29-,39-/m0/s1
InChIKeyMCXWVXVVIJAYGH-IADTWTGMSA-N
MW709.93 g/mol
LogP4.89
Rot. Bonds20

About 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

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 (PubChem CID 163099600) has the molecular formula C39H59N5O7 and a molecular weight of 709.93 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID163099600
Molecular FormulaC39H59N5O7
Molecular Weight709.93 g/mol
Exact Mass709.44
IUPAC Name1-[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
SMILESC/N=C(\N)Nc1cc(C2(C/C=C/C(=O)CCc3ccc(O)c(OC)c3)CCCC2)cc(O[C@@]2(CNC)CC[C@@H](CCOCNC[C@H](C)O)C2)c1O
InChIInChI=1S/C39H59N5O7/c1-27(45)24-43-26-50-19-14-29-13-18-39(23-29,25-41-2)51-35-22-30(21-32(36(35)48)44-37(40)42-3)38(15-5-6-16-38)17-7-8-31(46)11-9-28-10-12-33(47)34(20-28)49-4/h7-8,10,12,20-22,27,29,41,43,45,47-48H,5-6,9,11,13-19,23-26H2,1-4H3,(H3,40,42,44)/b8-7+/t27-,29-,39-/m0/s1
InChIKeyMCXWVXVVIJAYGH-IADTWTGMSA-N
XLogP4.89
TPSA179.92 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.93
LogP ≤ 54.89
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

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
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-[(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
1-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-[1-(methylaminomethyl)cyclopentyl]oxyphenyl]hept-4-en-3-one
CID 162839670
(3R,4E,7S,11S)-19-hydroxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-20-[(1R,3R)-3-[2-[[[(2S)-2-hydroxypropyl]amino]methoxy]ethyl]-1-(methylaminomethyl)cyclopentyl]oxy-16-methylimino-3-pentylspiro[15,17-diazatricyclo[16.3.1.07,11]docosa-1(22),4,18,20-tetraen-13-yne-2,1'-cyclopentane]-6-one
CID 163099994
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,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
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
(7S,11R)-20-hydroxy-21-[(1S,3S)-3-[(2R)-2-hydroxy-2-methoxyethyl]-1-(methylaminomethyl)cyclopentyl]oxy-7-[(4-hydroxy-3-methoxyphenyl)methyl]-17-methyliminospiro[13,14-dithia-16,18-diazatricyclo[17.3.1.07,11]tricosa-1(23),4,19,21-tetraene-2,1'-cyclopentane]-6-one
CID 163086190
(E)-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 10130870
(Z)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 91715816

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C/N=C(\N)Nc1cc(C2(C/C=C/C(=O)CCc3ccc(O)c(OC)c3)CCCC2)cc(O[C@@]2(CNC)CC[C@@H](CCOCNC[C@H](C)O)C2)c1O.
What is the InChIKey of 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?
The InChIKey is MCXWVXVVIJAYGH-IADTWTGMSA-N. The full InChI is InChI=1S/C39H59N5O7/c1-27(45)24-43-26-50-19-14-29-13-18-39(23-29,25-41-2)51-35-22-30(21-32(36(35)48)44-37(40)42-3)38(15-5-6-16-38)17-7-8-31(46)11-9-28-10-12-33(47)34(20-28)49-4/h7-8,10,12,20-22,27,29,41,43,45,47-48H,5-6,9,11,13-19,23-26H2,1-4H3,(H3,40,42,44)/b8-7+/t27-,29-,39-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 709.93 g/mol, XLogP of 4.89, 20 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163099600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).