3-methyl-N-[[4-[[(2S)-2-[[4-oxo-4-(4-propanoylpiperidin-1-yl)butanoyl]amino]propanoyl]amino]phenyl]methoxy]butanamide

C27H40N4O6 — CID 156518309

About 3-methyl-N-[[4-[[(2S)-2-[[4-oxo-4-(4-propanoylpiperidin-1-yl)butanoyl]amino]propanoyl]amino]phenyl]methoxy]butanamide

3-methyl-N-[[4-[[(2S)-2-[[4-oxo-4-(4-propanoylpiperidin-1-yl)butanoyl]amino]propanoyl]amino]phenyl]methoxy]butanamide (PubChem CID 156518309) has the molecular formula C27H40N4O6 and a molecular weight of 516.64 g/mol. Its IUPAC name is 3-methyl-N-[[4-[[(2S)-2-[[4-oxo-4-(4-propanoylpiperidin-1-yl)butanoyl]amino]propanoyl]amino]phenyl]methoxy]butanamide.

Molecular Properties

• Compound Name: 3-methyl-N-[[4-[[(2S)-2-[[4-oxo-4-(4-propanoylpiperidin-1-yl)butanoyl]amino]propanoyl]amino]phenyl]methoxy]butanamide
• PubChem CID: 156518309
• Molecular Formula: C27H40N4O6
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.29
• IUPAC Name: 3-methyl-N-[[4-[[(2S)-2-[[4-oxo-4-(4-propanoylpiperidin-1-yl)butanoyl]amino]propanoyl]amino]phenyl]methoxy]butanamide
• SMILES: CCC(=O)C1CCN(C(=O)CCC(=O)N[C@@H](C)C(=O)Nc2ccc(CONC(=O)CC(C)C)cc2)CC1
• InChI: InChI=1S/C27H40N4O6/c1-5-23(32)21-12-14-31(15-13-21)26(35)11-10-24(33)28-19(4)27(36)29-22-8-6-20(7-9-22)17-37-30-25(34)16-18(2)3/h6-9,18-19,21H,5,10-17H2,1-4H3,(H,28,33)(H,29,36)(H,30,34)/t19-/m0/s1
• InChIKey: QTZYHBNJMPMSOF-IBGZPJMESA-N
• XLogP: 2.72
• TPSA: 133.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-methyl-N-[[4-[[(2S)-2-[[4-oxo-4-(4-propanoylpiperidin-1-yl)butanoyl]amino]propanoyl]amino]phenyl]methoxy]butanamide?

The IUPAC name of 3-methyl-N-[[4-[[(2S)-2-[[4-oxo-4-(4-propanoylpiperidin-1-yl)butanoyl]amino]propanoyl]amino]phenyl]methoxy]butanamide (CID 156518309) is 3-methyl-N-[[4-[[(2S)-2-[[4-oxo-4-(4-propanoylpiperidin-1-yl)butanoyl]amino]propanoyl]amino]phenyl]methoxy]butanamide.

What is the SMILES notation for 3-methyl-N-[[4-[[(2S)-2-[[4-oxo-4-(4-propanoylpiperidin-1-yl)butanoyl]amino]propanoyl]amino]phenyl]methoxy]butanamide?

The canonical SMILES for 3-methyl-N-[[4-[[(2S)-2-[[4-oxo-4-(4-propanoylpiperidin-1-yl)butanoyl]amino]propanoyl]amino]phenyl]methoxy]butanamide is CCC(=O)C1CCN(C(=O)CCC(=O)N[C@@H](C)C(=O)Nc2ccc(CONC(=O)CC(C)C)cc2)CC1.

What is the InChIKey of 3-methyl-N-[[4-[[(2S)-2-[[4-oxo-4-(4-propanoylpiperidin-1-yl)butanoyl]amino]propanoyl]amino]phenyl]methoxy]butanamide?

The InChIKey is QTZYHBNJMPMSOF-IBGZPJMESA-N. The full InChI is InChI=1S/C27H40N4O6/c1-5-23(32)21-12-14-31(15-13-21)26(35)11-10-24(33)28-19(4)27(36)29-22-8-6-20(7-9-22)17-37-30-25(34)16-18(2)3/h6-9,18-19,21H,5,10-17H2,1-4H3,(H,28,33)(H,29,36)(H,30,34)/t19-/m0/s1.

What are the key properties of 3-methyl-N-[[4-[[(2S)-2-[[4-oxo-4-(4-propanoylpiperidin-1-yl)butanoyl]amino]propanoyl]amino]phenyl]methoxy]butanamide?

3-methyl-N-[[4-[[(2S)-2-[[4-oxo-4-(4-propanoylpiperidin-1-yl)butanoyl]amino]propanoyl]amino]phenyl]methoxy]butanamide has a molecular weight of 516.64 g/mol, XLogP of 2.72, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-methyl-N-[[4-[[(2S)-2-[[4-oxo-4-(4-propanoylpiperidin-1-yl)butanoyl]amino]propanoyl]amino]phenyl]methoxy]butanamide is sourced from PubChem (CID 156518309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).