3-[3-[2-hydroxy-5-[7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-3-[(N'-methylcarbamimidoyl)amino]phenoxy]-3-(methylaminomethyl)cyclopentyl]propanoic acid

C32H44N4O7 — CID 162919689

IUPAC3-[3-[2-hydroxy-5-[7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-3-[(N'-methylcarbamimidoyl)amino]phenoxy]-3-(methylaminomethyl)cyclopentyl]propanoic acid
SMILESC/N=C(\N)Nc1cc(CCC=CC(=O)CCc2ccc(O)c(OC)c2)cc(OC2(CNC)CCC(CCC(=O)O)C2)c1O
InChIInChI=1S/C32H44N4O7/c1-34-20-32(15-14-22(19-32)10-13-29(39)40)43-28-18-23(16-25(30(28)41)36-31(33)35-2)6-4-5-7-24(37)11-8-21-9-12-26(38)27(17-21)42-3/h5,7,9,12,16-18,22,34,38,41H,4,6,8,10-11,13-15,19-20H2,1-3H3,(H,39,40)(H3,33,35,36)
InChIKeyRXCGVQBVMAKFCA-UHFFFAOYSA-N
MW596.73 g/mol
LogP4.16
Rot. Bonds16

About 3-[3-[2-hydroxy-5-[7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-3-[(N'-methylcarbamimidoyl)amino]phenoxy]-3-(methylaminomethyl)cyclopentyl]propanoic acid

3-[3-[2-hydroxy-5-[7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-3-[(N'-methylcarbamimidoyl)amino]phenoxy]-3-(methylaminomethyl)cyclopentyl]propanoic acid (PubChem CID 162919689) has the molecular formula C32H44N4O7 and a molecular weight of 596.73 g/mol. Its IUPAC name is 3-[3-[2-hydroxy-5-[7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-3-[(N'-methylcarbamimidoyl)amino]phenoxy]-3-(methylaminomethyl)cyclopentyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[2-hydroxy-5-[7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-3-[(N'-methylcarbamimidoyl)amino]phenoxy]-3-(methylaminomethyl)cyclopentyl]propanoic acid
PubChem CID162919689
Molecular FormulaC32H44N4O7
Molecular Weight596.73 g/mol
Exact Mass596.32
IUPAC Name3-[3-[2-hydroxy-5-[7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-3-[(N'-methylcarbamimidoyl)amino]phenoxy]-3-(methylaminomethyl)cyclopentyl]propanoic acid
SMILESC/N=C(\N)Nc1cc(CCC=CC(=O)CCc2ccc(O)c(OC)c2)cc(OC2(CNC)CCC(CCC(=O)O)C2)c1O
InChIInChI=1S/C32H44N4O7/c1-34-20-32(15-14-22(19-32)10-13-29(39)40)43-28-18-23(16-25(30(28)41)36-31(33)35-2)6-4-5-7-24(37)11-8-21-9-12-26(38)27(17-21)42-3/h5,7,9,12,16-18,22,34,38,41H,4,6,8,10-11,13-15,19-20H2,1-3H3,(H,39,40)(H3,33,35,36)
InChIKeyRXCGVQBVMAKFCA-UHFFFAOYSA-N
XLogP4.16
TPSA175.73 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.73
LogP ≤ 54.16
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'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-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-[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-[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-(4-hydroxy-3-methoxyphenyl)-7-[4-hydroxy-3-[1-(methylaminomethyl)cyclopentyl]oxyphenyl]hept-4-en-3-one
CID 162839670
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
(E)-1-(4-hydroxy-3,5-dimethoxyphenyl)-7-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 5318568
(Z)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 91715816
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
12-(4-hydroxy-3-methoxyphenyl)-10-oxododec-8-enoic acid
CID 85050083
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)-1-(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 10130870

Frequently Asked Questions

What is the IUPAC name of 3-[3-[2-hydroxy-5-[7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-3-[(N'-methylcarbamimidoyl)amino]phenoxy]-3-(methylaminomethyl)cyclopentyl]propanoic acid?
The IUPAC name of 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) is 3-[3-[2-hydroxy-5-[7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-3-[(N'-methylcarbamimidoyl)amino]phenoxy]-3-(methylaminomethyl)cyclopentyl]propanoic acid.
What is the SMILES notation for 3-[3-[2-hydroxy-5-[7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-3-[(N'-methylcarbamimidoyl)amino]phenoxy]-3-(methylaminomethyl)cyclopentyl]propanoic acid?
The canonical SMILES for 3-[3-[2-hydroxy-5-[7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-3-[(N'-methylcarbamimidoyl)amino]phenoxy]-3-(methylaminomethyl)cyclopentyl]propanoic acid is C/N=C(\N)Nc1cc(CCC=CC(=O)CCc2ccc(O)c(OC)c2)cc(OC2(CNC)CCC(CCC(=O)O)C2)c1O.
What is the InChIKey of 3-[3-[2-hydroxy-5-[7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-3-[(N'-methylcarbamimidoyl)amino]phenoxy]-3-(methylaminomethyl)cyclopentyl]propanoic acid?
The InChIKey is RXCGVQBVMAKFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N4O7/c1-34-20-32(15-14-22(19-32)10-13-29(39)40)43-28-18-23(16-25(30(28)41)36-31(33)35-2)6-4-5-7-24(37)11-8-21-9-12-26(38)27(17-21)42-3/h5,7,9,12,16-18,22,34,38,41H,4,6,8,10-11,13-15,19-20H2,1-3H3,(H,39,40)(H3,33,35,36).
What are the key properties of 3-[3-[2-hydroxy-5-[7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-3-[(N'-methylcarbamimidoyl)amino]phenoxy]-3-(methylaminomethyl)cyclopentyl]propanoic acid?
3-[3-[2-hydroxy-5-[7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-3-[(N'-methylcarbamimidoyl)amino]phenoxy]-3-(methylaminomethyl)cyclopentyl]propanoic acid has a molecular weight of 596.73 g/mol, XLogP of 4.16, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[2-hydroxy-5-[7-(4-hydroxy-3-methoxyphenyl)-5-oxohept-3-enyl]-3-[(N'-methylcarbamimidoyl)amino]phenoxy]-3-(methylaminomethyl)cyclopentyl]propanoic acid is sourced from PubChem (CID 162919689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).