[(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] (2E)-2-ethenylpenta-2,4-dienoate;2-methylpropane

C32H42N4O7 — CID 164544327

About [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] (2E)-2-ethenylpenta-2,4-dienoate;2-methylpropane

[(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] (2E)-2-ethenylpenta-2,4-dienoate;2-methylpropane (PubChem CID 164544327) has the molecular formula C32H42N4O7 and a molecular weight of 594.71 g/mol. Its IUPAC name is [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] (2E)-2-ethenylpenta-2,4-dienoate;2-methylpropane.

Molecular Properties

• Compound Name: [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] (2E)-2-ethenylpenta-2,4-dienoate;2-methylpropane
• PubChem CID: 164544327
• Molecular Formula: C32H42N4O7
• Molecular Weight: 594.71 g/mol
• Exact Mass: 594.31
• IUPAC Name: [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] (2E)-2-ethenylpenta-2,4-dienoate;2-methylpropane
• SMILES: C=C/C=C(\C=C)C(=O)OCC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)CNC(=O)c1cc2c(OC)cccc2[nH]1.CC(C)C
• InChI: InChI=1S/C28H32N4O7.C4H10/c1-4-8-17(5-2)28(37)39-16-23(33)21(13-18-9-7-12-29-26(18)35)32-25(34)15-30-27(36)22-14-19-20(31-22)10-6-11-24(19)38-3;1-4(2)3/h4-6,8,10-11,14,18,21,31H,1-2,7,9,12-13,15-16H2,3H3,(H,29,35)(H,30,36)(H,32,34);4H,1-3H3/b17-8+;/t18-,21-;/m0./s1
• InChIKey: XLGZZDYLHOFZCB-GJWGHIRLSA-N
• XLogP: 3.38
• TPSA: 155.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	594.71
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] (2E)-2-ethenylpenta-2,4-dienoate;2-methylpropane?

The IUPAC name of [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] (2E)-2-ethenylpenta-2,4-dienoate;2-methylpropane (CID 164544327) is [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] (2E)-2-ethenylpenta-2,4-dienoate;2-methylpropane.

What is the SMILES notation for [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] (2E)-2-ethenylpenta-2,4-dienoate;2-methylpropane?

The canonical SMILES for [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] (2E)-2-ethenylpenta-2,4-dienoate;2-methylpropane is C=C/C=C(\C=C)C(=O)OCC(=O)[C@H](C[C@@H]1CCCNC1=O)NC(=O)CNC(=O)c1cc2c(OC)cccc2[nH]1.CC(C)C.

What is the InChIKey of [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] (2E)-2-ethenylpenta-2,4-dienoate;2-methylpropane?

The InChIKey is XLGZZDYLHOFZCB-GJWGHIRLSA-N. The full InChI is InChI=1S/C28H32N4O7.C4H10/c1-4-8-17(5-2)28(37)39-16-23(33)21(13-18-9-7-12-29-26(18)35)32-25(34)15-30-27(36)22-14-19-20(31-22)10-6-11-24(19)38-3;1-4(2)3/h4-6,8,10-11,14,18,21,31H,1-2,7,9,12-13,15-16H2,3H3,(H,29,35)(H,30,36)(H,32,34);4H,1-3H3/b17-8+;/t18-,21-;/m0./s1.

What are the key properties of [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] (2E)-2-ethenylpenta-2,4-dienoate;2-methylpropane?

[(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] (2E)-2-ethenylpenta-2,4-dienoate;2-methylpropane has a molecular weight of 594.71 g/mol, XLogP of 3.38, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]acetyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] (2E)-2-ethenylpenta-2,4-dienoate;2-methylpropane is sourced from PubChem (CID 164544327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).