(E,3S)-3-[(2S)-2-[[(Z)-2-[[6-(aminomethyl)-5-fluoropyridine-2-carbonyl]amino]but-2-enoyl]amino]-3-methylbutanoyl]oxyoct-4-enoic acid

C24H33FN4O6 — CID 158112336

IUPAC(E,3S)-3-[(2S)-2-[[(Z)-2-[[6-(aminomethyl)-5-fluoropyridine-2-carbonyl]amino]but-2-enoyl]amino]-3-methylbutanoyl]oxyoct-4-enoic acid
SMILESC/C=C(\NC(=O)c1ccc(F)c(CN)n1)C(=O)N[C@H](C(=O)O[C@H](/C=C/CCC)CC(=O)O)C(C)C
InChIInChI=1S/C24H33FN4O6/c1-5-7-8-9-15(12-20(30)31)35-24(34)21(14(3)4)29-22(32)17(6-2)28-23(33)18-11-10-16(25)19(13-26)27-18/h6,8-11,14-15,21H,5,7,12-13,26H2,1-4H3,(H,28,33)(H,29,32)(H,30,31)/b9-8+,17-6-/t15-,21+/m1/s1
InChIKeyARMJUJFDZJYUNT-BHUGULGISA-N
MW492.55 g/mol
LogP2.20
Rot. Bonds13

About (E,3S)-3-[(2S)-2-[[(Z)-2-[[6-(aminomethyl)-5-fluoropyridine-2-carbonyl]amino]but-2-enoyl]amino]-3-methylbutanoyl]oxyoct-4-enoic acid

(E,3S)-3-[(2S)-2-[[(Z)-2-[[6-(aminomethyl)-5-fluoropyridine-2-carbonyl]amino]but-2-enoyl]amino]-3-methylbutanoyl]oxyoct-4-enoic acid (PubChem CID 158112336) has the molecular formula C24H33FN4O6 and a molecular weight of 492.55 g/mol. Its IUPAC name is (E,3S)-3-[(2S)-2-[[(Z)-2-[[6-(aminomethyl)-5-fluoropyridine-2-carbonyl]amino]but-2-enoyl]amino]-3-methylbutanoyl]oxyoct-4-enoic acid.

Molecular Properties

Compound Name(E,3S)-3-[(2S)-2-[[(Z)-2-[[6-(aminomethyl)-5-fluoropyridine-2-carbonyl]amino]but-2-enoyl]amino]-3-methylbutanoyl]oxyoct-4-enoic acid
PubChem CID158112336
Molecular FormulaC24H33FN4O6
Molecular Weight492.55 g/mol
Exact Mass492.24
IUPAC Name(E,3S)-3-[(2S)-2-[[(Z)-2-[[6-(aminomethyl)-5-fluoropyridine-2-carbonyl]amino]but-2-enoyl]amino]-3-methylbutanoyl]oxyoct-4-enoic acid
SMILESC/C=C(\NC(=O)c1ccc(F)c(CN)n1)C(=O)N[C@H](C(=O)O[C@H](/C=C/CCC)CC(=O)O)C(C)C
InChIInChI=1S/C24H33FN4O6/c1-5-7-8-9-15(12-20(30)31)35-24(34)21(14(3)4)29-22(32)17(6-2)28-23(33)18-11-10-16(25)19(13-26)27-18/h6,8-11,14-15,21H,5,7,12-13,26H2,1-4H3,(H,28,33)(H,29,32)(H,30,31)/b9-8+,17-6-/t15-,21+/m1/s1
InChIKeyARMJUJFDZJYUNT-BHUGULGISA-N
XLogP2.20
TPSA160.71 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.55
LogP ≤ 52.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E,3S)-3-[(2S)-2-[[(Z)-2-[[6-(aminomethyl)-5-fluoropyridine-2-carbonyl]amino]but-2-enoyl]amino]-3-methylbutanoyl]oxyoct-4-enoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E,3S)-3-[(2S)-2-[[(Z)-2-[[6-(aminomethyl)-3-methylsulfanylpyridine-2-carbonyl]amino]but-2-enoyl]amino]-3-methylbutanoyl]oxyoct-4-enoic acid
CID 162232730
(E)-2-[(6-ethyl-5-fluoropyridine-2-carbonyl)amino]but-2-enoic acid
CID 157399466
(E)-2-[(6-ethyl-4-methylsulfanylpyridine-2-carbonyl)amino]but-2-enoic acid;[(E,4S)-2-oxonon-5-en-4-yl] (2S)-3-methyl-2-[[(Z)-2-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-4-methylsulfanylpyridine-2-carbonyl]amino]but-2-enoyl]amino]butanoate;2-trimethylsilylethyl (E,3S)-3-[(2S)-2-amino-3-methylbutanoyl]oxyoct-4-enoate
CID 158441566
[(E,4S)-2-oxonon-5-en-4-yl] (2S)-2-[[(Z)-2-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carbonyl]amino]but-2-enoyl]amino]butanoate
CID 158248675
(E)-2-[(6-ethylpyridine-2-carbonyl)amino]but-2-enoic acid;[(E,4S)-2-oxonon-5-en-4-yl] (2S)-2-[[(Z)-2-[[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-2-carbonyl]amino]but-2-enoyl]amino]propanoate;2-trimethylsilylethyl (E,3S)-3-[(2S)-2-aminopropanoyl]oxyoct-4-enoate
CID 158822078
(2S)-2-[[(Z)-2-[[6-(aminomethyl)-3-fluoropyridine-2-carbonyl]amino]but-2-enoyl]amino]propanoic acid
CID 138486023
2-trimethylsilylethyl (3S)-3-[(2S)-3-methyl-2-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]pyridine-4-carbonyl]amino]but-2-enoylamino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate
CID 123166637
methyl 2-[(6-ethyl-5-fluoropyridine-2-carbonyl)amino]-3-hydroxybutanoate
CID 158544624
methyl (E)-2-[(6-ethyl-4-fluoropyridine-2-carbonyl)amino]but-2-enoate;methyl 2-[(6-ethyl-4-fluoropyridine-2-carbonyl)amino]-3-methylbutanoate
CID 160510134
[(E,4R)-2-oxo-8-tritylsulfanyloct-5-en-4-yl] (2S)-2-[[(Z)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]butanoyl]amino]but-2-enoyl]amino]-3-methylbutanoate
CID 160517731
ethyl 2-[[(Z)-2-benzamido-3-(4-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoate
CID 6509520
(2S)-3-methyl-2-[[(Z)-2-[[4-methylsulfanyl-6-[(1-sulfanylethylamino)methyl]pyridine-2-carbonyl]amino]but-2-enoyl]amino]butanoic acid
CID 138486025

Frequently Asked Questions

What is the IUPAC name of (E,3S)-3-[(2S)-2-[[(Z)-2-[[6-(aminomethyl)-5-fluoropyridine-2-carbonyl]amino]but-2-enoyl]amino]-3-methylbutanoyl]oxyoct-4-enoic acid?
The IUPAC name of (E,3S)-3-[(2S)-2-[[(Z)-2-[[6-(aminomethyl)-5-fluoropyridine-2-carbonyl]amino]but-2-enoyl]amino]-3-methylbutanoyl]oxyoct-4-enoic acid (CID 158112336) is (E,3S)-3-[(2S)-2-[[(Z)-2-[[6-(aminomethyl)-5-fluoropyridine-2-carbonyl]amino]but-2-enoyl]amino]-3-methylbutanoyl]oxyoct-4-enoic acid.
What is the SMILES notation for (E,3S)-3-[(2S)-2-[[(Z)-2-[[6-(aminomethyl)-5-fluoropyridine-2-carbonyl]amino]but-2-enoyl]amino]-3-methylbutanoyl]oxyoct-4-enoic acid?
The canonical SMILES for (E,3S)-3-[(2S)-2-[[(Z)-2-[[6-(aminomethyl)-5-fluoropyridine-2-carbonyl]amino]but-2-enoyl]amino]-3-methylbutanoyl]oxyoct-4-enoic acid is C/C=C(\NC(=O)c1ccc(F)c(CN)n1)C(=O)N[C@H](C(=O)O[C@H](/C=C/CCC)CC(=O)O)C(C)C.
What is the InChIKey of (E,3S)-3-[(2S)-2-[[(Z)-2-[[6-(aminomethyl)-5-fluoropyridine-2-carbonyl]amino]but-2-enoyl]amino]-3-methylbutanoyl]oxyoct-4-enoic acid?
The InChIKey is ARMJUJFDZJYUNT-BHUGULGISA-N. The full InChI is InChI=1S/C24H33FN4O6/c1-5-7-8-9-15(12-20(30)31)35-24(34)21(14(3)4)29-22(32)17(6-2)28-23(33)18-11-10-16(25)19(13-26)27-18/h6,8-11,14-15,21H,5,7,12-13,26H2,1-4H3,(H,28,33)(H,29,32)(H,30,31)/b9-8+,17-6-/t15-,21+/m1/s1.
What are the key properties of (E,3S)-3-[(2S)-2-[[(Z)-2-[[6-(aminomethyl)-5-fluoropyridine-2-carbonyl]amino]but-2-enoyl]amino]-3-methylbutanoyl]oxyoct-4-enoic acid?
(E,3S)-3-[(2S)-2-[[(Z)-2-[[6-(aminomethyl)-5-fluoropyridine-2-carbonyl]amino]but-2-enoyl]amino]-3-methylbutanoyl]oxyoct-4-enoic acid has a molecular weight of 492.55 g/mol, XLogP of 2.20, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-3-[(2S)-2-[[(Z)-2-[[6-(aminomethyl)-5-fluoropyridine-2-carbonyl]amino]but-2-enoyl]amino]-3-methylbutanoyl]oxyoct-4-enoic acid is sourced from PubChem (CID 158112336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).