(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),5,7,9,14,16-hexaen-2-yn-10-olate

C53H58N3O5- — CID 162791809

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),5,7,9,14,16-hexaen-2-yn-10-olate
SMILESC[C@H](CCc1ccccc1)CCC1(/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/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/h2-4,8-9,15-17,19-21,23-24,29-30,32-34,36,45,52,58-60H,5-6,11-14,18,22,25-28,31,35,54-55H2,1H3/p-1/b29-23+,50-44?/t36-,45-/m1/s1
InChIKeyNHEXVYFEXLKPGF-LUJVOFHQSA-M
MW817.06 g/mol
LogP9.16
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),5,7,9,14,16-hexaen-2-yn-10-olate

(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),5,7,9,14,16-hexaen-2-yn-10-olate (PubChem CID 162791809) has the molecular formula C53H58N3O5- and a molecular weight of 817.06 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),5,7,9,14,16-hexaen-2-yn-10-olate.

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),5,7,9,14,16-hexaen-2-yn-10-olate
PubChem CID162791809
Molecular FormulaC53H58N3O5-
Molecular Weight817.06 g/mol
Exact Mass816.44
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),5,7,9,14,16-hexaen-2-yn-10-olate
SMILESC[C@H](CCc1ccccc1)CCC1(/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/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/h2-4,8-9,15-17,19-21,23-24,29-30,32-34,36,45,52,58-60H,5-6,11-14,18,22,25-28,31,35,54-55H2,1H3/p-1/b29-23+,50-44?/t36-,45-/m1/s1
InChIKeyNHEXVYFEXLKPGF-LUJVOFHQSA-M
XLogP9.16
TPSA154.22 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500817.06
LogP ≤ 59.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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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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),5,7,9,14,16-hexaen-2-yn-10-olate?
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),5,7,9,14,16-hexaen-2-yn-10-olate (CID 162791809) 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),5,7,9,14,16-hexaen-2-yn-10-olate.
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),5,7,9,14,16-hexaen-2-yn-10-olate?
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),5,7,9,14,16-hexaen-2-yn-10-olate is C[C@H](CCc1ccccc1)CCC1(/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 (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),5,7,9,14,16-hexaen-2-yn-10-olate?
The InChIKey is NHEXVYFEXLKPGF-LUJVOFHQSA-M. 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/h2-4,8-9,15-17,19-21,23-24,29-30,32-34,36,45,52,58-60H,5-6,11-14,18,22,25-28,31,35,54-55H2,1H3/p-1/b29-23+,50-44?/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),5,7,9,14,16-hexaen-2-yn-10-olate?
(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),5,7,9,14,16-hexaen-2-yn-10-olate has a molecular weight of 817.06 g/mol, XLogP of 9.16, 17 rotatable bonds, 4 hydrogen bond donors, and 8 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),5,7,9,14,16-hexaen-2-yn-10-olate is sourced from PubChem (CID 162791809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).