[(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

C29H42N4O7 — CID 158248675

IUPAC[(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
SMILESC/C=C(\NC(=O)c1cccc(CNC(=O)OC(C)(C)C)n1)C(=O)N[C@@H](CC)C(=O)O[C@H](/C=C/CCC)CC(C)=O
InChIInChI=1S/C29H42N4O7/c1-8-11-12-15-21(17-19(4)34)39-27(37)23(10-3)33-25(35)22(9-2)32-26(36)24-16-13-14-20(31-24)18-30-28(38)40-29(5,6)7/h9,12-16,21,23H,8,10-11,17-18H2,1-7H3,(H,30,38)(H,32,36)(H,33,35)/b15-12+,22-9-/t21-,23+/m1/s1
InChIKeyPIXWAHMVRYJCJH-QZXHMXMWSA-N
MW558.68 g/mol
LogP3.88
Rot. Bonds14

About [(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

[(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 (PubChem CID 158248675) has the molecular formula C29H42N4O7 and a molecular weight of 558.68 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID158248675
Molecular FormulaC29H42N4O7
Molecular Weight558.68 g/mol
Exact Mass558.31
IUPAC Name[(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
SMILESC/C=C(\NC(=O)c1cccc(CNC(=O)OC(C)(C)C)n1)C(=O)N[C@@H](CC)C(=O)O[C@H](/C=C/CCC)CC(C)=O
InChIInChI=1S/C29H42N4O7/c1-8-11-12-15-21(17-19(4)34)39-27(37)23(10-3)33-25(35)22(9-2)32-26(36)24-16-13-14-20(31-24)18-30-28(38)40-29(5,6)7/h9,12-16,21,23H,8,10-11,17-18H2,1-7H3,(H,30,38)(H,32,36)(H,33,35)/b15-12+,22-9-/t21-,23+/m1/s1
InChIKeyPIXWAHMVRYJCJH-QZXHMXMWSA-N
XLogP3.88
TPSA152.79 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.68
LogP ≤ 53.88
H-Bond Donors ≤ 53
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,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 with MolForge

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Related Compounds

(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
2-trimethylsilylethyl (3S)-3-[(2S)-2-[2-[[2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-1,3-thiazole-4-carbonyl]amino]but-2-enoylamino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate
CID 123173495
(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
tert-butyl N-[(6-carbamoyl-2-pyridinyl)methyl]carbamate
CID 68863111
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
(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
tert-butyl N-[[6-(chloromethyl)-2-pyridinyl]methyl]carbamate
CID 131092103
tert-butyl N-[(6-methyl-2-pyridinyl)methyl]carbamate
CID 63788697
tert-butyl N-[(6-prop-2-enyl-2-pyridinyl)methyl]carbamate
CID 86618645
2-trimethylsilylethyl (E,3S)-3-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]oxy-7-octanoylsulfanylhept-4-enoate;2-trimethylsilylethyl (E,3S)-3-[(2S)-3-methyl-2-[[(Z)-2-[[2-[(1R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]propyl]-1,3-thiazole-4-carbonyl]amino]but-2-enoyl]amino]butanoyl]oxy-7-octanoylsulfanylhept-4-enoate
CID 161429126
methyl 2-[6-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-pyridinyl]acetate
CID 90151076
6-[(methoxycarbonylamino)methyl]pyridine-2-carboxylic acid
CID 84677462

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is C/C=C(\NC(=O)c1cccc(CNC(=O)OC(C)(C)C)n1)C(=O)N[C@@H](CC)C(=O)O[C@H](/C=C/CCC)CC(C)=O.
What is the InChIKey of [(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?
The InChIKey is PIXWAHMVRYJCJH-QZXHMXMWSA-N. The full InChI is InChI=1S/C29H42N4O7/c1-8-11-12-15-21(17-19(4)34)39-27(37)23(10-3)33-25(35)22(9-2)32-26(36)24-16-13-14-20(31-24)18-30-28(38)40-29(5,6)7/h9,12-16,21,23H,8,10-11,17-18H2,1-7H3,(H,30,38)(H,32,36)(H,33,35)/b15-12+,22-9-/t21-,23+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 558.68 g/mol, XLogP of 3.88, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 158248675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).