4-[1-[(2S)-2-[[(2R)-2-[[butoxy(formyl)amino]methyl]-3-cyclopentylpropanoyl]amino]-3,3-dimethylbutanoyl]piperidin-4-yl]oxy-N,N-dimethylbenzamide

C34H54N4O6 — CID 89376892

About 4-[1-[(2S)-2-[[(2R)-2-[[butoxy(formyl)amino]methyl]-3-cyclopentylpropanoyl]amino]-3,3-dimethylbutanoyl]piperidin-4-yl]oxy-N,N-dimethylbenzamide

4-[1-[(2S)-2-[[(2R)-2-[[butoxy(formyl)amino]methyl]-3-cyclopentylpropanoyl]amino]-3,3-dimethylbutanoyl]piperidin-4-yl]oxy-N,N-dimethylbenzamide (PubChem CID 89376892) has the molecular formula C34H54N4O6 and a molecular weight of 614.83 g/mol. Its IUPAC name is 4-[1-[(2S)-2-[[(2R)-2-[[butoxy(formyl)amino]methyl]-3-cyclopentylpropanoyl]amino]-3,3-dimethylbutanoyl]piperidin-4-yl]oxy-N,N-dimethylbenzamide.

Molecular Properties

• Compound Name: 4-[1-[(2S)-2-[[(2R)-2-[[butoxy(formyl)amino]methyl]-3-cyclopentylpropanoyl]amino]-3,3-dimethylbutanoyl]piperidin-4-yl]oxy-N,N-dimethylbenzamide
• PubChem CID: 89376892
• Molecular Formula: C34H54N4O6
• Molecular Weight: 614.83 g/mol
• Exact Mass: 614.40
• IUPAC Name: 4-[1-[(2S)-2-[[(2R)-2-[[butoxy(formyl)amino]methyl]-3-cyclopentylpropanoyl]amino]-3,3-dimethylbutanoyl]piperidin-4-yl]oxy-N,N-dimethylbenzamide
• SMILES: CCCCON(C=O)C[C@@H](CC1CCCC1)C(=O)N[C@H](C(=O)N1CCC(Oc2ccc(C(=O)N(C)C)cc2)CC1)C(C)(C)C
• InChI: InChI=1S/C34H54N4O6/c1-7-8-21-43-38(24-39)23-27(22-25-11-9-10-12-25)31(40)35-30(34(2,3)4)33(42)37-19-17-29(18-20-37)44-28-15-13-26(14-16-28)32(41)36(5)6/h13-16,24-25,27,29-30H,7-12,17-23H2,1-6H3,(H,35,40)/t27-,30-/m1/s1
• InChIKey: SJGDQWWEEWUDOK-POURPWNDSA-N
• XLogP: 4.68
• TPSA: 108.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.83
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-[(2S)-2-[[(2R)-2-[[butoxy(formyl)amino]methyl]-3-cyclopentylpropanoyl]amino]-3,3-dimethylbutanoyl]piperidin-4-yl]oxy-N,N-dimethylbenzamide?

The IUPAC name of 4-[1-[(2S)-2-[[(2R)-2-[[butoxy(formyl)amino]methyl]-3-cyclopentylpropanoyl]amino]-3,3-dimethylbutanoyl]piperidin-4-yl]oxy-N,N-dimethylbenzamide (CID 89376892) is 4-[1-[(2S)-2-[[(2R)-2-[[butoxy(formyl)amino]methyl]-3-cyclopentylpropanoyl]amino]-3,3-dimethylbutanoyl]piperidin-4-yl]oxy-N,N-dimethylbenzamide.

What is the SMILES notation for 4-[1-[(2S)-2-[[(2R)-2-[[butoxy(formyl)amino]methyl]-3-cyclopentylpropanoyl]amino]-3,3-dimethylbutanoyl]piperidin-4-yl]oxy-N,N-dimethylbenzamide?

The canonical SMILES for 4-[1-[(2S)-2-[[(2R)-2-[[butoxy(formyl)amino]methyl]-3-cyclopentylpropanoyl]amino]-3,3-dimethylbutanoyl]piperidin-4-yl]oxy-N,N-dimethylbenzamide is CCCCON(C=O)C[C@@H](CC1CCCC1)C(=O)N[C@H](C(=O)N1CCC(Oc2ccc(C(=O)N(C)C)cc2)CC1)C(C)(C)C.

What is the InChIKey of 4-[1-[(2S)-2-[[(2R)-2-[[butoxy(formyl)amino]methyl]-3-cyclopentylpropanoyl]amino]-3,3-dimethylbutanoyl]piperidin-4-yl]oxy-N,N-dimethylbenzamide?

The InChIKey is SJGDQWWEEWUDOK-POURPWNDSA-N. The full InChI is InChI=1S/C34H54N4O6/c1-7-8-21-43-38(24-39)23-27(22-25-11-9-10-12-25)31(40)35-30(34(2,3)4)33(42)37-19-17-29(18-20-37)44-28-15-13-26(14-16-28)32(41)36(5)6/h13-16,24-25,27,29-30H,7-12,17-23H2,1-6H3,(H,35,40)/t27-,30-/m1/s1.

What are the key properties of 4-[1-[(2S)-2-[[(2R)-2-[[butoxy(formyl)amino]methyl]-3-cyclopentylpropanoyl]amino]-3,3-dimethylbutanoyl]piperidin-4-yl]oxy-N,N-dimethylbenzamide?

4-[1-[(2S)-2-[[(2R)-2-[[butoxy(formyl)amino]methyl]-3-cyclopentylpropanoyl]amino]-3,3-dimethylbutanoyl]piperidin-4-yl]oxy-N,N-dimethylbenzamide has a molecular weight of 614.83 g/mol, XLogP of 4.68, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-[(2S)-2-[[(2R)-2-[[butoxy(formyl)amino]methyl]-3-cyclopentylpropanoyl]amino]-3,3-dimethylbutanoyl]piperidin-4-yl]oxy-N,N-dimethylbenzamide is sourced from PubChem (CID 89376892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).