(3R)-3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[(5S)-5-hydroxyhexyl]cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate

C44H54N3O6- — CID 162791995

IUPAC(3R)-3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[(5S)-5-hydroxyhexyl]cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate
SMILESC[C@H](O)CCCCC1(/C=C/C(=O)CCc2ccc(O)c(OCCc3ccc(O)c([C@H](CC([O-])=C4C=CN=C4)c4ccc(C(N)N)cc4)c3)c2)CCCC1
InChIInChI=1S/C44H55N3O6/c1-30(48)6-2-3-20-44(21-4-5-22-44)23-17-36(49)14-7-31-9-16-40(51)42(27-31)53-25-19-32-8-15-39(50)38(26-32)37(28-41(52)35-18-24-47-29-35)33-10-12-34(13-11-33)43(45)46/h8-13,15-18,23-24,26-27,29-30,37,43,48,50-52H,2-7,14,19-22,25,28,45-46H2,1H3/p-1/b23-17+,41-35?/t30-,37+/m0/s1
InChIKeyIWFMJCORIABPJN-SIYZQKICSA-M
MW720.93 g/mol
LogP6.93
Rot. Bonds19

About (3R)-3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[(5S)-5-hydroxyhexyl]cyclopentyl]-3-oxopent-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)-5-[1-[(5S)-5-hydroxyhexyl]cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate (PubChem CID 162791995) has the molecular formula C44H54N3O6- and a molecular weight of 720.93 g/mol. Its IUPAC name is (3R)-3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[(5S)-5-hydroxyhexyl]cyclopentyl]-3-oxopent-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)-5-[1-[(5S)-5-hydroxyhexyl]cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate
PubChem CID162791995
Molecular FormulaC44H54N3O6-
Molecular Weight720.93 g/mol
Exact Mass720.40
IUPAC Name(3R)-3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[(5S)-5-hydroxyhexyl]cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate
SMILESC[C@H](O)CCCCC1(/C=C/C(=O)CCc2ccc(O)c(OCCc3ccc(O)c([C@H](CC([O-])=C4C=CN=C4)c4ccc(C(N)N)cc4)c3)c2)CCCC1
InChIInChI=1S/C44H55N3O6/c1-30(48)6-2-3-20-44(21-4-5-22-44)23-17-36(49)14-7-31-9-16-40(51)42(27-31)53-25-19-32-8-15-39(50)38(26-32)37(28-41(52)35-18-24-47-29-35)33-10-12-34(13-11-33)43(45)46/h8-13,15-18,23-24,26-27,29-30,37,43,48,50-52H,2-7,14,19-22,25,28,45-46H2,1H3/p-1/b23-17+,41-35?/t30-,37+/m0/s1
InChIKeyIWFMJCORIABPJN-SIYZQKICSA-M
XLogP6.93
TPSA174.45 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.93
LogP ≤ 56.93
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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Frequently Asked Questions

What is the IUPAC name of (3R)-3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[(5S)-5-hydroxyhexyl]cyclopentyl]-3-oxopent-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)-5-[1-[(5S)-5-hydroxyhexyl]cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate (CID 162791995) is (3R)-3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[(5S)-5-hydroxyhexyl]cyclopentyl]-3-oxopent-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)-5-[1-[(5S)-5-hydroxyhexyl]cyclopentyl]-3-oxopent-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)-5-[1-[(5S)-5-hydroxyhexyl]cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate is C[C@H](O)CCCCC1(/C=C/C(=O)CCc2ccc(O)c(OCCc3ccc(O)c([C@H](CC([O-])=C4C=CN=C4)c4ccc(C(N)N)cc4)c3)c2)CCCC1.
What is the InChIKey of (3R)-3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[(5S)-5-hydroxyhexyl]cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate?
The InChIKey is IWFMJCORIABPJN-SIYZQKICSA-M. The full InChI is InChI=1S/C44H55N3O6/c1-30(48)6-2-3-20-44(21-4-5-22-44)23-17-36(49)14-7-31-9-16-40(51)42(27-31)53-25-19-32-8-15-39(50)38(26-32)37(28-41(52)35-18-24-47-29-35)33-10-12-34(13-11-33)43(45)46/h8-13,15-18,23-24,26-27,29-30,37,43,48,50-52H,2-7,14,19-22,25,28,45-46H2,1H3/p-1/b23-17+,41-35?/t30-,37+/m0/s1.
What are the key properties of (3R)-3-[4-(diaminomethyl)phenyl]-3-[2-hydroxy-5-[2-[2-hydroxy-5-[(E)-5-[1-[(5S)-5-hydroxyhexyl]cyclopentyl]-3-oxopent-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)-5-[1-[(5S)-5-hydroxyhexyl]cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate has a molecular weight of 720.93 g/mol, XLogP of 6.93, 19 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)-5-[1-[(5S)-5-hydroxyhexyl]cyclopentyl]-3-oxopent-4-enyl]phenoxy]ethyl]phenyl]-1-pyrrol-3-ylidenepropan-1-olate is sourced from PubChem (CID 162791995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).