(12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[5-(methylamino)pentyl]cyclopentyl]-3-oxopent-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

C47H55N4O5- — CID 162793684

IUPAC(12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[5-(methylamino)pentyl]cyclopentyl]-3-oxopent-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
SMILESCNCCCCCC1(/C=C/C(=O)CCc2ccc(O)c(OCCc3ccc(O)c([C@H]4CC([O-])=C5C=CN=C5CC#Cc5cc(C(N)N)ccc54)c3)c2)CCCC1
InChIInChI=1S/C47H56N4O5/c1-50-25-6-2-3-21-47(22-4-5-23-47)24-18-36(52)14-10-32-12-17-43(54)45(29-32)56-27-20-33-11-16-42(53)40(28-33)39-31-44(55)38-19-26-51-41(38)9-7-8-34-30-35(46(48)49)13-15-37(34)39/h11-13,15-19,24,26,28-30,39,46,50,53-55H,2-6,9-10,14,20-23,25,27,31,48-49H2,1H3/p-1/b24-18+,44-38?/t39-/m0/s1
InChIKeyCVVNIBCXOBJBHV-OJMOLQNWSA-M
MW755.98 g/mol
LogP6.89
Rot. Bonds17

About (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[5-(methylamino)pentyl]cyclopentyl]-3-oxopent-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

(12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[5-(methylamino)pentyl]cyclopentyl]-3-oxopent-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 (PubChem CID 162793684) has the molecular formula C47H55N4O5- and a molecular weight of 755.98 g/mol. Its IUPAC name is (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[5-(methylamino)pentyl]cyclopentyl]-3-oxopent-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.

Molecular Properties

Compound Name(12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[5-(methylamino)pentyl]cyclopentyl]-3-oxopent-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
PubChem CID162793684
Molecular FormulaC47H55N4O5-
Molecular Weight755.98 g/mol
Exact Mass755.42
IUPAC Name(12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[5-(methylamino)pentyl]cyclopentyl]-3-oxopent-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
SMILESCNCCCCCC1(/C=C/C(=O)CCc2ccc(O)c(OCCc3ccc(O)c([C@H]4CC([O-])=C5C=CN=C5CC#Cc5cc(C(N)N)ccc54)c3)c2)CCCC1
InChIInChI=1S/C47H56N4O5/c1-50-25-6-2-3-21-47(22-4-5-23-47)24-18-36(52)14-10-32-12-17-43(54)45(29-32)56-27-20-33-11-16-42(53)40(28-33)39-31-44(55)38-19-26-51-41(38)9-7-8-34-30-35(46(48)49)13-15-37(34)39/h11-13,15-19,24,26,28-30,39,46,50,53-55H,2-6,9-10,14,20-23,25,27,31,48-49H2,1H3/p-1/b24-18+,44-38?/t39-/m0/s1
InChIKeyCVVNIBCXOBJBHV-OJMOLQNWSA-M
XLogP6.89
TPSA166.25 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.98
LogP ≤ 56.89
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[5-(methylamino)pentyl]cyclopentyl]-3-oxopent-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[5-(methylamino)pentyl]cyclopentyl]-3-oxopent-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?
The IUPAC name of (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[5-(methylamino)pentyl]cyclopentyl]-3-oxopent-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 162793684) is (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[5-(methylamino)pentyl]cyclopentyl]-3-oxopent-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.
What is the SMILES notation for (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[5-(methylamino)pentyl]cyclopentyl]-3-oxopent-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?
The canonical SMILES for (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[5-(methylamino)pentyl]cyclopentyl]-3-oxopent-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 is CNCCCCCC1(/C=C/C(=O)CCc2ccc(O)c(OCCc3ccc(O)c([C@H]4CC([O-])=C5C=CN=C5CC#Cc5cc(C(N)N)ccc54)c3)c2)CCCC1.
What is the InChIKey of (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[5-(methylamino)pentyl]cyclopentyl]-3-oxopent-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?
The InChIKey is CVVNIBCXOBJBHV-OJMOLQNWSA-M. The full InChI is InChI=1S/C47H56N4O5/c1-50-25-6-2-3-21-47(22-4-5-23-47)24-18-36(52)14-10-32-12-17-43(54)45(29-32)56-27-20-33-11-16-42(53)40(28-33)39-31-44(55)38-19-26-51-41(38)9-7-8-34-30-35(46(48)49)13-15-37(34)39/h11-13,15-19,24,26,28-30,39,46,50,53-55H,2-6,9-10,14,20-23,25,27,31,48-49H2,1H3/p-1/b24-18+,44-38?/t39-/m0/s1.
What are the key properties of (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[5-(methylamino)pentyl]cyclopentyl]-3-oxopent-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?
(12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[5-(methylamino)pentyl]cyclopentyl]-3-oxopent-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 has a molecular weight of 755.98 g/mol, XLogP of 6.89, 17 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (12S)-16-(diaminomethyl)-12-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[5-(methylamino)pentyl]cyclopentyl]-3-oxopent-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 is sourced from PubChem (CID 162793684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).