3-acetyl-18-amino-9-[3-(diaminomethylideneamino)propyl]-12-[(3,4-dihydroxyphenyl)methyl]-19-(4-fluorophenyl)-15-[(4-fluorophenyl)methyl]-5,8,11,14,17-pentaoxononadecanoic acid

C45H54F2N4O10 — CID 158088884

IUPAC3-acetyl-18-amino-9-[3-(diaminomethylideneamino)propyl]-12-[(3,4-dihydroxyphenyl)methyl]-19-(4-fluorophenyl)-15-[(4-fluorophenyl)methyl]-5,8,11,14,17-pentaoxononadecanoic acid
SMILESCC(=O)C(CC(=O)O)CC(=O)CCC(=O)C(CCCN=C(N)N)CC(=O)C(CC(=O)C(CC(=O)C(N)Cc1ccc(F)cc1)Cc1ccc(F)cc1)Cc1ccc(O)c(O)c1
InChIInChI=1S/C45H54F2N4O10/c1-26(52)31(25-44(60)61)21-36(53)13-15-38(54)30(3-2-16-51-45(49)50)22-40(56)33(18-29-8-14-39(55)43(59)20-29)23-41(57)32(17-27-4-9-34(46)10-5-27)24-42(58)37(48)19-28-6-11-35(47)12-7-28/h4-12,14,20,30-33,37,55,59H,2-3,13,15-19,21-25,48H2,1H3,(H,60,61)(H4,49,50,51)
InChIKeyJEGVIEYKKPIMOP-UHFFFAOYSA-N
MW848.94 g/mol
LogP4.50
Rot. Bonds28

About 3-acetyl-18-amino-9-[3-(diaminomethylideneamino)propyl]-12-[(3,4-dihydroxyphenyl)methyl]-19-(4-fluorophenyl)-15-[(4-fluorophenyl)methyl]-5,8,11,14,17-pentaoxononadecanoic acid

3-acetyl-18-amino-9-[3-(diaminomethylideneamino)propyl]-12-[(3,4-dihydroxyphenyl)methyl]-19-(4-fluorophenyl)-15-[(4-fluorophenyl)methyl]-5,8,11,14,17-pentaoxononadecanoic acid (PubChem CID 158088884) has the molecular formula C45H54F2N4O10 and a molecular weight of 848.94 g/mol. Its IUPAC name is 3-acetyl-18-amino-9-[3-(diaminomethylideneamino)propyl]-12-[(3,4-dihydroxyphenyl)methyl]-19-(4-fluorophenyl)-15-[(4-fluorophenyl)methyl]-5,8,11,14,17-pentaoxononadecanoic acid.

Molecular Properties

Compound Name3-acetyl-18-amino-9-[3-(diaminomethylideneamino)propyl]-12-[(3,4-dihydroxyphenyl)methyl]-19-(4-fluorophenyl)-15-[(4-fluorophenyl)methyl]-5,8,11,14,17-pentaoxononadecanoic acid
PubChem CID158088884
Molecular FormulaC45H54F2N4O10
Molecular Weight848.94 g/mol
Exact Mass848.38
IUPAC Name3-acetyl-18-amino-9-[3-(diaminomethylideneamino)propyl]-12-[(3,4-dihydroxyphenyl)methyl]-19-(4-fluorophenyl)-15-[(4-fluorophenyl)methyl]-5,8,11,14,17-pentaoxononadecanoic acid
SMILESCC(=O)C(CC(=O)O)CC(=O)CCC(=O)C(CCCN=C(N)N)CC(=O)C(CC(=O)C(CC(=O)C(N)Cc1ccc(F)cc1)Cc1ccc(F)cc1)Cc1ccc(O)c(O)c1
InChIInChI=1S/C45H54F2N4O10/c1-26(52)31(25-44(60)61)21-36(53)13-15-38(54)30(3-2-16-51-45(49)50)22-40(56)33(18-29-8-14-39(55)43(59)20-29)23-41(57)32(17-27-4-9-34(46)10-5-27)24-42(58)37(48)19-28-6-11-35(47)12-7-28/h4-12,14,20,30-33,37,55,59H,2-3,13,15-19,21-25,48H2,1H3,(H,60,61)(H4,49,50,51)
InChIKeyJEGVIEYKKPIMOP-UHFFFAOYSA-N
XLogP4.50
TPSA270.60 Ų
H-Bond Donors6
H-Bond Acceptors11
Rotatable Bonds28
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500848.94
LogP ≤ 54.50
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 3-acetyl-18-amino-9-[3-(diaminomethylideneamino)propyl]-12-[(3,4-dihydroxyphenyl)methyl]-19-(4-fluorophenyl)-15-[(4-fluorophenyl)methyl]-5,8,11,14,17-pentaoxononadecanoic acid with MolForge

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Related Compounds

4-amino-3-[[2-[[2-[[2-[[2-[[2-amino-3-(3,4-dihydroxyphenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-3-(4-fluorophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]acetyl]amino]-4-oxobutanoic acid
CID 126701871
(2R,5S)-5-amino-N-[(2R)-8-(diaminomethylideneamino)-1-(4-phenylphenyl)octan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-(4-phenylphenyl)hexanamide
CID 159030703
5-amino-8-(diaminomethylideneamino)-2-[(4-hydroxyphenyl)methyl]-4-oxooctanoic acid;hydrochloride
CID 20832923
(2S,5R)-5-amino-N-[(2R)-1-amino-3-[4-(4-chlorophenyl)phenyl]-1-oxopropan-2-yl]-6-[4-(4-chlorophenyl)phenyl]-2-[3-(diaminomethylideneamino)propyl]-4-oxohexanamide
CID 162183282
(2R,5S)-5-amino-N-[(2S,5R)-5-carbamoyl-1-[4-(3-chlorophenyl)phenyl]-8-(diaminomethylideneamino)-3-oxooctan-2-yl]-2-[3-(diaminomethylideneamino)propyl]-4-oxo-6-(4-phenylphenyl)hexanamide
CID 159197473
4-[6,21-bis(4-acetamidobutyl)-12,15-bis(2-amino-2-oxoethyl)-9-benzyl-18-[3-(diaminomethylideneamino)propyl]-3-(1-hydroxyethyl)-2,5,8,11,14,17,20,23-octaoxohexacosyl]-7-[3-[(4-hydroxyphenyl)methyl]-4-oxopentanoyl]-5-oxodecanedioic acid
CID 159682588
(2S)-2-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoic acid;methane
CID 132967929
(2S)-2-[[(2S)-2-amino-3-(4-hydroxy-3-iodophenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanamide
CID 127049770
(2S)-2-acetamidobutanedioic acid;(2S)-2-amino-3-(3,4-dihydroxyphenyl)propanoic acid
CID 145267669
2-aminoacetic acid;(2S)-2-amino-5-(diaminomethylideneamino)pentanoic acid;(2S)-2-amino-3-phenylpropanoic acid
CID 20639043
(2R)-2-amino-N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-2-oxohexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]-3-phenylpropanamide
CID 5288104
methyl (2R)-2-[[2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(diaminomethylideneamino)pentanoate
CID 21120435

Frequently Asked Questions

What is the IUPAC name of 3-acetyl-18-amino-9-[3-(diaminomethylideneamino)propyl]-12-[(3,4-dihydroxyphenyl)methyl]-19-(4-fluorophenyl)-15-[(4-fluorophenyl)methyl]-5,8,11,14,17-pentaoxononadecanoic acid?
The IUPAC name of 3-acetyl-18-amino-9-[3-(diaminomethylideneamino)propyl]-12-[(3,4-dihydroxyphenyl)methyl]-19-(4-fluorophenyl)-15-[(4-fluorophenyl)methyl]-5,8,11,14,17-pentaoxononadecanoic acid (CID 158088884) is 3-acetyl-18-amino-9-[3-(diaminomethylideneamino)propyl]-12-[(3,4-dihydroxyphenyl)methyl]-19-(4-fluorophenyl)-15-[(4-fluorophenyl)methyl]-5,8,11,14,17-pentaoxononadecanoic acid.
What is the SMILES notation for 3-acetyl-18-amino-9-[3-(diaminomethylideneamino)propyl]-12-[(3,4-dihydroxyphenyl)methyl]-19-(4-fluorophenyl)-15-[(4-fluorophenyl)methyl]-5,8,11,14,17-pentaoxononadecanoic acid?
The canonical SMILES for 3-acetyl-18-amino-9-[3-(diaminomethylideneamino)propyl]-12-[(3,4-dihydroxyphenyl)methyl]-19-(4-fluorophenyl)-15-[(4-fluorophenyl)methyl]-5,8,11,14,17-pentaoxononadecanoic acid is CC(=O)C(CC(=O)O)CC(=O)CCC(=O)C(CCCN=C(N)N)CC(=O)C(CC(=O)C(CC(=O)C(N)Cc1ccc(F)cc1)Cc1ccc(F)cc1)Cc1ccc(O)c(O)c1.
What is the InChIKey of 3-acetyl-18-amino-9-[3-(diaminomethylideneamino)propyl]-12-[(3,4-dihydroxyphenyl)methyl]-19-(4-fluorophenyl)-15-[(4-fluorophenyl)methyl]-5,8,11,14,17-pentaoxononadecanoic acid?
The InChIKey is JEGVIEYKKPIMOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H54F2N4O10/c1-26(52)31(25-44(60)61)21-36(53)13-15-38(54)30(3-2-16-51-45(49)50)22-40(56)33(18-29-8-14-39(55)43(59)20-29)23-41(57)32(17-27-4-9-34(46)10-5-27)24-42(58)37(48)19-28-6-11-35(47)12-7-28/h4-12,14,20,30-33,37,55,59H,2-3,13,15-19,21-25,48H2,1H3,(H,60,61)(H4,49,50,51).
What are the key properties of 3-acetyl-18-amino-9-[3-(diaminomethylideneamino)propyl]-12-[(3,4-dihydroxyphenyl)methyl]-19-(4-fluorophenyl)-15-[(4-fluorophenyl)methyl]-5,8,11,14,17-pentaoxononadecanoic acid?
3-acetyl-18-amino-9-[3-(diaminomethylideneamino)propyl]-12-[(3,4-dihydroxyphenyl)methyl]-19-(4-fluorophenyl)-15-[(4-fluorophenyl)methyl]-5,8,11,14,17-pentaoxononadecanoic acid has a molecular weight of 848.94 g/mol, XLogP of 4.50, 28 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-acetyl-18-amino-9-[3-(diaminomethylideneamino)propyl]-12-[(3,4-dihydroxyphenyl)methyl]-19-(4-fluorophenyl)-15-[(4-fluorophenyl)methyl]-5,8,11,14,17-pentaoxononadecanoic acid is sourced from PubChem (CID 158088884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).