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

C25H36N4O6S — CID 162232730

IUPAC(E,3S)-3-[(2S)-2-[[(Z)-2-[[6-(aminomethyl)-3-methylsulfanylpyridine-2-carbonyl]amino]but-2-enoyl]amino]-3-methylbutanoyl]oxyoct-4-enoic acid
SMILESC/C=C(\NC(=O)c1nc(CN)ccc1SC)C(=O)N[C@H](C(=O)O[C@H](/C=C/CCC)CC(=O)O)C(C)C
InChIInChI=1S/C25H36N4O6S/c1-6-8-9-10-17(13-20(30)31)35-25(34)21(15(3)4)29-23(32)18(7-2)28-24(33)22-19(36-5)12-11-16(14-26)27-22/h7,9-12,15,17,21H,6,8,13-14,26H2,1-5H3,(H,28,33)(H,29,32)(H,30,31)/b10-9+,18-7-/t17-,21+/m1/s1
InChIKeyHUYKHGZEXDAUDX-NZMQYUCLSA-N
MW520.65 g/mol
LogP2.78
Rot. Bonds14

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

(E,3S)-3-[(2S)-2-[[(Z)-2-[[6-(aminomethyl)-3-methylsulfanylpyridine-2-carbonyl]amino]but-2-enoyl]amino]-3-methylbutanoyl]oxyoct-4-enoic acid (PubChem CID 162232730) has the molecular formula C25H36N4O6S and a molecular weight of 520.65 g/mol. Its IUPAC name is (E,3S)-3-[(2S)-2-[[(Z)-2-[[6-(aminomethyl)-3-methylsulfanylpyridine-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)-3-methylsulfanylpyridine-2-carbonyl]amino]but-2-enoyl]amino]-3-methylbutanoyl]oxyoct-4-enoic acid
PubChem CID162232730
Molecular FormulaC25H36N4O6S
Molecular Weight520.65 g/mol
Exact Mass520.24
IUPAC Name(E,3S)-3-[(2S)-2-[[(Z)-2-[[6-(aminomethyl)-3-methylsulfanylpyridine-2-carbonyl]amino]but-2-enoyl]amino]-3-methylbutanoyl]oxyoct-4-enoic acid
SMILESC/C=C(\NC(=O)c1nc(CN)ccc1SC)C(=O)N[C@H](C(=O)O[C@H](/C=C/CCC)CC(=O)O)C(C)C
InChIInChI=1S/C25H36N4O6S/c1-6-8-9-10-17(13-20(30)31)35-25(34)21(15(3)4)29-23(32)18(7-2)28-24(33)22-19(36-5)12-11-16(14-26)27-22/h7,9-12,15,17,21H,6,8,13-14,26H2,1-5H3,(H,28,33)(H,29,32)(H,30,31)/b10-9+,18-7-/t17-,21+/m1/s1
InChIKeyHUYKHGZEXDAUDX-NZMQYUCLSA-N
XLogP2.78
TPSA160.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.65
LogP ≤ 52.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

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)-3-methylsulfanylpyridine-2-carbonyl]amino]but-2-enoyl]amino]-3-methylbutanoyl]oxyoct-4-enoic acid with MolForge

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Related Compounds

(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
(2S)-2-[[(Z)-2-[[6-(aminomethyl)-3-fluoropyridine-2-carbonyl]amino]but-2-enoyl]amino]propanoic acid
CID 138486023
(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,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
[(E,4S)-2-oxonon-5-en-4-yl] (2R)-2-amino-3-methylbutanoate
CID 160517729
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
ethyl (2S)-3-methyl-2-[(5-methylsulfanyl-2-phenyl-1,3-oxazole-4-carbonyl)amino]butanoate
CID 46894788
(2S,3S)-3-methyl-2-[(2-methylsulfanylbenzoyl)amino]pentanoic acid
CID 61137536
methyl (2S)-2-[[(Z)-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]-3-tritylsulfanylpropanoyl]amino]but-2-enoyl]amino]-3-methylbutanoate
CID 11767508
[(E,3S)-1-amino-1-oxo-7-sulfanylhept-4-en-3-yl] (2S)-2-[[(4R)-2-(2-ethyl-4-pyridinyl)-4-methyl-5H-1,3-thiazole-4-carbonyl]amino]-3-methylbutanoate
CID 145152505

Frequently Asked Questions

What is the IUPAC name of (E,3S)-3-[(2S)-2-[[(Z)-2-[[6-(aminomethyl)-3-methylsulfanylpyridine-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)-3-methylsulfanylpyridine-2-carbonyl]amino]but-2-enoyl]amino]-3-methylbutanoyl]oxyoct-4-enoic acid (CID 162232730) is (E,3S)-3-[(2S)-2-[[(Z)-2-[[6-(aminomethyl)-3-methylsulfanylpyridine-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)-3-methylsulfanylpyridine-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)-3-methylsulfanylpyridine-2-carbonyl]amino]but-2-enoyl]amino]-3-methylbutanoyl]oxyoct-4-enoic acid is C/C=C(\NC(=O)c1nc(CN)ccc1SC)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)-3-methylsulfanylpyridine-2-carbonyl]amino]but-2-enoyl]amino]-3-methylbutanoyl]oxyoct-4-enoic acid?
The InChIKey is HUYKHGZEXDAUDX-NZMQYUCLSA-N. The full InChI is InChI=1S/C25H36N4O6S/c1-6-8-9-10-17(13-20(30)31)35-25(34)21(15(3)4)29-23(32)18(7-2)28-24(33)22-19(36-5)12-11-16(14-26)27-22/h7,9-12,15,17,21H,6,8,13-14,26H2,1-5H3,(H,28,33)(H,29,32)(H,30,31)/b10-9+,18-7-/t17-,21+/m1/s1.
What are the key properties of (E,3S)-3-[(2S)-2-[[(Z)-2-[[6-(aminomethyl)-3-methylsulfanylpyridine-2-carbonyl]amino]but-2-enoyl]amino]-3-methylbutanoyl]oxyoct-4-enoic acid?
(E,3S)-3-[(2S)-2-[[(Z)-2-[[6-(aminomethyl)-3-methylsulfanylpyridine-2-carbonyl]amino]but-2-enoyl]amino]-3-methylbutanoyl]oxyoct-4-enoic acid has a molecular weight of 520.65 g/mol, XLogP of 2.78, 14 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E,3S)-3-[(2S)-2-[[(Z)-2-[[6-(aminomethyl)-3-methylsulfanylpyridine-2-carbonyl]amino]but-2-enoyl]amino]-3-methylbutanoyl]oxyoct-4-enoic acid is sourced from PubChem (CID 162232730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).