[3-(2-methylbut-3-enoylamino)-4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-6-oxo-1H-pyridin-4-yl]phenyl]carbamic acid

C26H32N4O6 — CID 90313168

About [3-(2-methylbut-3-enoylamino)-4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-6-oxo-1H-pyridin-4-yl]phenyl]carbamic acid

[3-(2-methylbut-3-enoylamino)-4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-6-oxo-1H-pyridin-4-yl]phenyl]carbamic acid (PubChem CID 90313168) has the molecular formula C26H32N4O6 and a molecular weight of 496.56 g/mol. Its IUPAC name is [3-(2-methylbut-3-enoylamino)-4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-6-oxo-1H-pyridin-4-yl]phenyl]carbamic acid.

Molecular Properties

• Compound Name: [3-(2-methylbut-3-enoylamino)-4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-6-oxo-1H-pyridin-4-yl]phenyl]carbamic acid
• PubChem CID: 90313168
• Molecular Formula: C26H32N4O6
• Molecular Weight: 496.56 g/mol
• Exact Mass: 496.23
• IUPAC Name: [3-(2-methylbut-3-enoylamino)-4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-6-oxo-1H-pyridin-4-yl]phenyl]carbamic acid
• SMILES: C=CC[C@H](NC(=O)OC(C)(C)C)c1cc(-c2ccc(NC(=O)O)cc2NC(=O)C(C)C=C)cc(=O)[nH]1
• InChI: InChI=1S/C26H32N4O6/c1-7-9-19(30-25(35)36-26(4,5)6)21-12-16(13-22(31)28-21)18-11-10-17(27-24(33)34)14-20(18)29-23(32)15(3)8-2/h7-8,10-15,19,27H,1-2,9H2,3-6H3,(H,28,31)(H,29,32)(H,30,35)(H,33,34)/t15?,19-/m0/s1
• InChIKey: SMGBNKDDNYQILF-FUBQLUNQSA-N
• XLogP: 5.03
• TPSA: 149.62 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.56
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(2-methylbut-3-enoylamino)-4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-6-oxo-1H-pyridin-4-yl]phenyl]carbamic acid?

The IUPAC name of [3-(2-methylbut-3-enoylamino)-4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-6-oxo-1H-pyridin-4-yl]phenyl]carbamic acid (CID 90313168) is [3-(2-methylbut-3-enoylamino)-4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-6-oxo-1H-pyridin-4-yl]phenyl]carbamic acid.

What is the SMILES notation for [3-(2-methylbut-3-enoylamino)-4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-6-oxo-1H-pyridin-4-yl]phenyl]carbamic acid?

The canonical SMILES for [3-(2-methylbut-3-enoylamino)-4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-6-oxo-1H-pyridin-4-yl]phenyl]carbamic acid is C=CC[C@H](NC(=O)OC(C)(C)C)c1cc(-c2ccc(NC(=O)O)cc2NC(=O)C(C)C=C)cc(=O)[nH]1.

What is the InChIKey of [3-(2-methylbut-3-enoylamino)-4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-6-oxo-1H-pyridin-4-yl]phenyl]carbamic acid?

The InChIKey is SMGBNKDDNYQILF-FUBQLUNQSA-N. The full InChI is InChI=1S/C26H32N4O6/c1-7-9-19(30-25(35)36-26(4,5)6)21-12-16(13-22(31)28-21)18-11-10-17(27-24(33)34)14-20(18)29-23(32)15(3)8-2/h7-8,10-15,19,27H,1-2,9H2,3-6H3,(H,28,31)(H,29,32)(H,30,35)(H,33,34)/t15?,19-/m0/s1.

What are the key properties of [3-(2-methylbut-3-enoylamino)-4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-6-oxo-1H-pyridin-4-yl]phenyl]carbamic acid?

[3-(2-methylbut-3-enoylamino)-4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-6-oxo-1H-pyridin-4-yl]phenyl]carbamic acid has a molecular weight of 496.56 g/mol, XLogP of 5.03, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-methylbut-3-enoylamino)-4-[2-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]but-3-enyl]-6-oxo-1H-pyridin-4-yl]phenyl]carbamic acid is sourced from PubChem (CID 90313168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).