5-[3-[2-[3-[1-[4-(diaminomethyl)phenyl]-3-oxo-3-(1H-pyrrol-3-yl)propyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-1-[1-(5-hydroxyhexyl)cyclopentyl]pent-1-en-3-one

C44H55N3O6 — CID 162791994

IUPAC5-[3-[2-[3-[1-[4-(diaminomethyl)phenyl]-3-oxo-3-(1H-pyrrol-3-yl)propyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-1-[1-(5-hydroxyhexyl)cyclopentyl]pent-1-en-3-one
SMILESCC(O)CCCCC1(C=CC(=O)CCc2ccc(O)c(OCCc3ccc(O)c(C(CC(=O)c4cc[nH]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/h8-13,15-18,23-24,26-27,29-30,37,43,47-48,50-51H,2-7,14,19-22,25,28,45-46H2,1H3
InChIKeyJRWGYIIQOOMRGO-UHFFFAOYSA-N
MW721.94 g/mol
LogP7.93
Rot. Bonds20

About 5-[3-[2-[3-[1-[4-(diaminomethyl)phenyl]-3-oxo-3-(1H-pyrrol-3-yl)propyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-1-[1-(5-hydroxyhexyl)cyclopentyl]pent-1-en-3-one

5-[3-[2-[3-[1-[4-(diaminomethyl)phenyl]-3-oxo-3-(1H-pyrrol-3-yl)propyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-1-[1-(5-hydroxyhexyl)cyclopentyl]pent-1-en-3-one (PubChem CID 162791994) has the molecular formula C44H55N3O6 and a molecular weight of 721.94 g/mol. Its IUPAC name is 5-[3-[2-[3-[1-[4-(diaminomethyl)phenyl]-3-oxo-3-(1H-pyrrol-3-yl)propyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-1-[1-(5-hydroxyhexyl)cyclopentyl]pent-1-en-3-one.

Molecular Properties

Compound Name5-[3-[2-[3-[1-[4-(diaminomethyl)phenyl]-3-oxo-3-(1H-pyrrol-3-yl)propyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-1-[1-(5-hydroxyhexyl)cyclopentyl]pent-1-en-3-one
PubChem CID162791994
Molecular FormulaC44H55N3O6
Molecular Weight721.94 g/mol
Exact Mass721.41
IUPAC Name5-[3-[2-[3-[1-[4-(diaminomethyl)phenyl]-3-oxo-3-(1H-pyrrol-3-yl)propyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-1-[1-(5-hydroxyhexyl)cyclopentyl]pent-1-en-3-one
SMILESCC(O)CCCCC1(C=CC(=O)CCc2ccc(O)c(OCCc3ccc(O)c(C(CC(=O)c4cc[nH]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/h8-13,15-18,23-24,26-27,29-30,37,43,47-48,50-51H,2-7,14,19-22,25,28,45-46H2,1H3
InChIKeyJRWGYIIQOOMRGO-UHFFFAOYSA-N
XLogP7.93
TPSA171.89 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500721.94
LogP ≤ 57.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[3-[2-[3-[1-[4-(diaminomethyl)phenyl]-3-oxo-3-(1H-pyrrol-3-yl)propyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-1-[1-(5-hydroxyhexyl)cyclopentyl]pent-1-en-3-one?
The IUPAC name of 5-[3-[2-[3-[1-[4-(diaminomethyl)phenyl]-3-oxo-3-(1H-pyrrol-3-yl)propyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-1-[1-(5-hydroxyhexyl)cyclopentyl]pent-1-en-3-one (CID 162791994) is 5-[3-[2-[3-[1-[4-(diaminomethyl)phenyl]-3-oxo-3-(1H-pyrrol-3-yl)propyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-1-[1-(5-hydroxyhexyl)cyclopentyl]pent-1-en-3-one.
What is the SMILES notation for 5-[3-[2-[3-[1-[4-(diaminomethyl)phenyl]-3-oxo-3-(1H-pyrrol-3-yl)propyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-1-[1-(5-hydroxyhexyl)cyclopentyl]pent-1-en-3-one?
The canonical SMILES for 5-[3-[2-[3-[1-[4-(diaminomethyl)phenyl]-3-oxo-3-(1H-pyrrol-3-yl)propyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-1-[1-(5-hydroxyhexyl)cyclopentyl]pent-1-en-3-one is CC(O)CCCCC1(C=CC(=O)CCc2ccc(O)c(OCCc3ccc(O)c(C(CC(=O)c4cc[nH]c4)c4ccc(C(N)N)cc4)c3)c2)CCCC1.
What is the InChIKey of 5-[3-[2-[3-[1-[4-(diaminomethyl)phenyl]-3-oxo-3-(1H-pyrrol-3-yl)propyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-1-[1-(5-hydroxyhexyl)cyclopentyl]pent-1-en-3-one?
The InChIKey is JRWGYIIQOOMRGO-UHFFFAOYSA-N. 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/h8-13,15-18,23-24,26-27,29-30,37,43,47-48,50-51H,2-7,14,19-22,25,28,45-46H2,1H3.
What are the key properties of 5-[3-[2-[3-[1-[4-(diaminomethyl)phenyl]-3-oxo-3-(1H-pyrrol-3-yl)propyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-1-[1-(5-hydroxyhexyl)cyclopentyl]pent-1-en-3-one?
5-[3-[2-[3-[1-[4-(diaminomethyl)phenyl]-3-oxo-3-(1H-pyrrol-3-yl)propyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-1-[1-(5-hydroxyhexyl)cyclopentyl]pent-1-en-3-one has a molecular weight of 721.94 g/mol, XLogP of 7.93, 20 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[2-[3-[1-[4-(diaminomethyl)phenyl]-3-oxo-3-(1H-pyrrol-3-yl)propyl]-4-hydroxyphenyl]ethoxy]-4-hydroxyphenyl]-1-[1-(5-hydroxyhexyl)cyclopentyl]pent-1-en-3-one is sourced from PubChem (CID 162791994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).