(3R)-3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-9-[(2S)-2-hydroxypropyl]-3-oxotetradec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate

C45H58N3O6- — CID 162808740

IUPAC(3R)-3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-9-[(2S)-2-hydroxypropyl]-3-oxotetradec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate
SMILESCCCCC[C@H](CCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@H](CC([O-])=C3C=CN=C3)c3ccc(C(N)N)cc3)c2)c1)C[C@H](C)O
InChIInChI=1S/C45H59N3O6/c1-3-4-6-9-32(26-31(2)49)10-7-5-8-11-38(50)19-12-33-14-21-42(52)44(28-33)54-25-23-34-13-20-41(51)40(27-34)39(29-43(53)37-22-24-48-30-37)35-15-17-36(18-16-35)45(46)47/h8,11,13-18,20-22,24,27-28,30-32,39,45,49,51-53H,3-7,9-10,12,19,23,25-26,29,46-47H2,1-2H3/p-1/b11-8+,43-37?/t31-,32+,39+/m0/s1
InChIKeyZQUOYTIDUALJHX-UFTZIVGSSA-M
MW736.97 g/mol
LogP7.57
Rot. Bonds23

About (3R)-3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-9-[(2S)-2-hydroxypropyl]-3-oxotetradec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate

(3R)-3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-9-[(2S)-2-hydroxypropyl]-3-oxotetradec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate (PubChem CID 162808740) has the molecular formula C45H58N3O6- and a molecular weight of 736.97 g/mol. Its IUPAC name is (3R)-3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-9-[(2S)-2-hydroxypropyl]-3-oxotetradec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate.

Molecular Properties

Compound Name(3R)-3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-9-[(2S)-2-hydroxypropyl]-3-oxotetradec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate
PubChem CID162808740
Molecular FormulaC45H58N3O6-
Molecular Weight736.97 g/mol
Exact Mass736.43
IUPAC Name(3R)-3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-9-[(2S)-2-hydroxypropyl]-3-oxotetradec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate
SMILESCCCCC[C@H](CCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@H](CC([O-])=C3C=CN=C3)c3ccc(C(N)N)cc3)c2)c1)C[C@H](C)O
InChIInChI=1S/C45H59N3O6/c1-3-4-6-9-32(26-31(2)49)10-7-5-8-11-38(50)19-12-33-14-21-42(52)44(28-33)54-25-23-34-13-20-41(51)40(27-34)39(29-43(53)37-22-24-48-30-37)35-15-17-36(18-16-35)45(46)47/h8,11,13-18,20-22,24,27-28,30-32,39,45,49,51-53H,3-7,9-10,12,19,23,25-26,29,46-47H2,1-2H3/p-1/b11-8+,43-37?/t31-,32+,39+/m0/s1
InChIKeyZQUOYTIDUALJHX-UFTZIVGSSA-M
XLogP7.57
TPSA174.45 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds23
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.97
LogP ≤ 57.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-(11-hydroxy-3-oxododec-4-enyl)phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate
CID 162972895
(E,9R)-1-[3-[2-[3-[(1R)-1-[4-(diaminomethyl)phenyl]-3-oxo-3-(1H-pyrrol-3-yl)propyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-9-[(2S)-2-hydroxypropyl]tetradec-4-en-3-one
CID 162808741
(E,11S)-1-[3-[2-[3-[(1R)-1-[4-(diaminomethyl)phenyl]-3-oxo-3-(1H-pyrrol-3-yl)propyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one
CID 162827889
1-[3-[2-[3-[[4-(diaminomethyl)phenyl]methyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one
CID 162823784
11-hydroxy-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]dodec-4-en-3-one
CID 163096912
1-[3-[2-[3-[(4-aminophenyl)methyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one
CID 163096000
(9R)-1-[3-[2-[3-[[4-(diaminomethyl)phenyl]methyl]-4-hydroxy-2-(4-hydroxyphenyl)phenyl]ethoxy]-4-hydroxyphenyl]-9-methyl-11-phenylundec-4-en-3-one
CID 163006350
(9R)-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]-9-methyl-11-phenylundec-4-en-3-one
CID 162839419
(Z,11S)-1-[3-[2-[3-[(1R)-1-[(1R)-1-amino-1,2,3,4-tetrahydroisoquinolin-6-yl]-3-oxo-3-(1H-pyrrol-3-yl)propyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-11-hydroxydodec-4-en-3-one
CID 162872101
(12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R,10R)-10-hydroxy-9-methyl-3-oxo-11-phenylundec-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate
CID 162914009
1-[3-[2-[3-[6-(diaminomethyl)-4-(hydroxymethyl)-2-(1H-pyrrole-3-carbonyl)-1,2,3,4-tetrahydronaphthalen-1-yl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one
CID 162828834
(E,9S)-1-[4-hydroxy-3-[2-[4-hydroxy-2-[7-(hydroxymethyl)-1H-indol-5-yl]phenyl]ethoxy]phenyl]-9-methyltetradec-4-en-3-one
CID 162831207

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-9-[(2S)-2-hydroxypropyl]-3-oxotetradec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate?
The IUPAC name of (3R)-3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-9-[(2S)-2-hydroxypropyl]-3-oxotetradec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate (CID 162808740) is (3R)-3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-9-[(2S)-2-hydroxypropyl]-3-oxotetradec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate.
What is the SMILES notation for (3R)-3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-9-[(2S)-2-hydroxypropyl]-3-oxotetradec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate?
The canonical SMILES for (3R)-3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-9-[(2S)-2-hydroxypropyl]-3-oxotetradec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate is CCCCC[C@H](CCC/C=C/C(=O)CCc1ccc(O)c(OCCc2ccc(O)c([C@H](CC([O-])=C3C=CN=C3)c3ccc(C(N)N)cc3)c2)c1)C[C@H](C)O.
What is the InChIKey of (3R)-3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-9-[(2S)-2-hydroxypropyl]-3-oxotetradec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate?
The InChIKey is ZQUOYTIDUALJHX-UFTZIVGSSA-M. The full InChI is InChI=1S/C45H59N3O6/c1-3-4-6-9-32(26-31(2)49)10-7-5-8-11-38(50)19-12-33-14-21-42(52)44(28-33)54-25-23-34-13-20-41(51)40(27-34)39(29-43(53)37-22-24-48-30-37)35-15-17-36(18-16-35)45(46)47/h8,11,13-18,20-22,24,27-28,30-32,39,45,49,51-53H,3-7,9-10,12,19,23,25-26,29,46-47H2,1-2H3/p-1/b11-8+,43-37?/t31-,32+,39+/m0/s1.
What are the key properties of (3R)-3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-9-[(2S)-2-hydroxypropyl]-3-oxotetradec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate?
(3R)-3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-9-[(2S)-2-hydroxypropyl]-3-oxotetradec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate has a molecular weight of 736.97 g/mol, XLogP of 7.57, 23 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E,9R)-9-[(2S)-2-hydroxypropyl]-3-oxotetradec-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate is sourced from PubChem (CID 162808740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).