(12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[(3S)-3-methyl-5-phenylpentyl]cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one

C53H59N3O5 — CID 162791810

IUPAC(12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[(3S)-3-methyl-5-phenylpentyl]cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one
SMILESC[C@H](CCc1ccccc1)CCC1(/C=C/C(=O)CCc2ccc(O)c(OCCc3ccc(O)c([C@@H]4CC(=O)c5cc[nH]c5CC#Cc5cc(C(N)N)ccc54)c3)c2)CCCC1
InChIInChI=1S/C53H59N3O5/c1-36(12-13-37-8-3-2-4-9-37)22-28-53(26-5-6-27-53)29-23-42(57)18-14-38-16-21-49(59)51(33-38)61-31-25-39-15-20-48(58)46(32-39)45-35-50(60)44-24-30-56-47(44)11-7-10-40-34-41(52(54)55)17-19-43(40)45/h2-4,8-9,15-17,19-21,23-24,29-30,32-34,36,45,52,56,58-59H,5-6,11-14,18,22,25-28,31,35,54-55H2,1H3/b29-23+/t36-,45-/m1/s1
InChIKeyPUIGBOHAILEBCJ-YCWZNOGTSA-N
MW818.07 g/mol
LogP9.94
Rot. Bonds17

About (12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[(3S)-3-methyl-5-phenylpentyl]cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one

(12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[(3S)-3-methyl-5-phenylpentyl]cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one (PubChem CID 162791810) has the molecular formula C53H59N3O5 and a molecular weight of 818.07 g/mol. Its IUPAC name is (12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[(3S)-3-methyl-5-phenylpentyl]cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one.

Molecular Properties

Compound Name(12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[(3S)-3-methyl-5-phenylpentyl]cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one
PubChem CID162791810
Molecular FormulaC53H59N3O5
Molecular Weight818.07 g/mol
Exact Mass817.45
IUPAC Name(12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[(3S)-3-methyl-5-phenylpentyl]cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one
SMILESC[C@H](CCc1ccccc1)CCC1(/C=C/C(=O)CCc2ccc(O)c(OCCc3ccc(O)c([C@@H]4CC(=O)c5cc[nH]c5CC#Cc5cc(C(N)N)ccc54)c3)c2)CCCC1
InChIInChI=1S/C53H59N3O5/c1-36(12-13-37-8-3-2-4-9-37)22-28-53(26-5-6-27-53)29-23-42(57)18-14-38-16-21-49(59)51(33-38)61-31-25-39-15-20-48(58)46(32-39)45-35-50(60)44-24-30-56-47(44)11-7-10-40-34-41(52(54)55)17-19-43(40)45/h2-4,8-9,15-17,19-21,23-24,29-30,32-34,36,45,52,56,58-59H,5-6,11-14,18,22,25-28,31,35,54-55H2,1H3/b29-23+/t36-,45-/m1/s1
InChIKeyPUIGBOHAILEBCJ-YCWZNOGTSA-N
XLogP9.94
TPSA151.66 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.07
LogP ≤ 59.94
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

19-amino-12-[5-[2-[5-[5-(1-butylcyclopentyl)-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-6,18-diazatetracyclo[11.8.0.05,9.015,20]henicosa-1(13),5(9),7,14,20-pentaen-2-yn-10-one
CID 162827568
(12R)-12-[5-[2-[5-[(E)-5-[(1R,3S)-1-butyl-3-hydroxycyclopentyl]-3-oxopent-4-enyl]-2-hydroxyphenoxy]ethyl]-2-hydroxyphenyl]-16-(diaminomethyl)-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5,7,9,14,16-hexaen-2-yn-10-olate
CID 162816803
(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
16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[3-oxo-5-(2-propyl-1-bicyclo[3.2.1]octanyl)pent-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 162871688
(9R)-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]-9-methyl-11-phenylundec-4-en-3-one
CID 162839419
(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
1-[3-[2-[3-[[4-(diaminomethyl)phenyl]methyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]dec-4-en-3-one
CID 162823784
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,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
11-hydroxy-1-[4-hydroxy-3-[2-(4-hydroxyphenyl)ethoxy]phenyl]dodec-4-en-3-one
CID 163096912
ethyl 3-[3-[5-(3-ethoxy-3-oxopropyl)-2-(2-phenylethoxy)phenyl]-4-hydroxyphenyl]propanoate
CID 54494759
(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

Frequently Asked Questions

What is the IUPAC name of (12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[(3S)-3-methyl-5-phenylpentyl]cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one?
The IUPAC name of (12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[(3S)-3-methyl-5-phenylpentyl]cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one (CID 162791810) is (12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[(3S)-3-methyl-5-phenylpentyl]cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one.
What is the SMILES notation for (12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[(3S)-3-methyl-5-phenylpentyl]cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one?
The canonical SMILES for (12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[(3S)-3-methyl-5-phenylpentyl]cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one is C[C@H](CCc1ccccc1)CCC1(/C=C/C(=O)CCc2ccc(O)c(OCCc3ccc(O)c([C@@H]4CC(=O)c5cc[nH]c5CC#Cc5cc(C(N)N)ccc54)c3)c2)CCCC1.
What is the InChIKey of (12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[(3S)-3-methyl-5-phenylpentyl]cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one?
The InChIKey is PUIGBOHAILEBCJ-YCWZNOGTSA-N. The full InChI is InChI=1S/C53H59N3O5/c1-36(12-13-37-8-3-2-4-9-37)22-28-53(26-5-6-27-53)29-23-42(57)18-14-38-16-21-49(59)51(33-38)61-31-25-39-15-20-48(58)46(32-39)45-35-50(60)44-24-30-56-47(44)11-7-10-40-34-41(52(54)55)17-19-43(40)45/h2-4,8-9,15-17,19-21,23-24,29-30,32-34,36,45,52,56,58-59H,5-6,11-14,18,22,25-28,31,35,54-55H2,1H3/b29-23+/t36-,45-/m1/s1.
What are the key properties of (12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[(3S)-3-methyl-5-phenylpentyl]cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one?
(12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[(3S)-3-methyl-5-phenylpentyl]cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one has a molecular weight of 818.07 g/mol, XLogP of 9.94, 17 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (12R)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[(3S)-3-methyl-5-phenylpentyl]cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-6-azatricyclo[11.4.0.05,9]heptadeca-1(13),5(9),7,14,16-pentaen-2-yn-10-one is sourced from PubChem (CID 162791810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).