[4-[[5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 4-tert-butylpiperidine-1-carboxylate

C31H49N5O6 — CID 162238399

About [4-[[5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 4-tert-butylpiperidine-1-carboxylate

[4-[[5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 4-tert-butylpiperidine-1-carboxylate (PubChem CID 162238399) has the molecular formula C31H49N5O6 and a molecular weight of 587.76 g/mol. Its IUPAC name is [4-[[5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 4-tert-butylpiperidine-1-carboxylate.

Molecular Properties

• Compound Name: [4-[[5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 4-tert-butylpiperidine-1-carboxylate
• PubChem CID: 162238399
• Molecular Formula: C31H49N5O6
• Molecular Weight: 587.76 g/mol
• Exact Mass: 587.37
• IUPAC Name: [4-[[5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 4-tert-butylpiperidine-1-carboxylate
• SMILES: CC(=O)NC(C(=O)CC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N2CCC(C(C)(C)C)CC2)cc1)C(C)C
• InChI: InChI=1S/C31H49N5O6/c1-20(2)27(34-21(3)37)26(38)18-23(8-7-15-33-29(32)40)28(39)35-25-11-9-22(10-12-25)19-42-30(41)36-16-13-24(14-17-36)31(4,5)6/h9-12,20,23-24,27H,7-8,13-19H2,1-6H3,(H,34,37)(H,35,39)(H3,32,33,40)
• InChIKey: ZWJIHELEDHREOR-UHFFFAOYSA-N
• XLogP: 4.20
• TPSA: 159.93 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	587.76
LogP ≤ 5	4.20
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 4-tert-butylpiperidine-1-carboxylate?

The IUPAC name of [4-[[5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 4-tert-butylpiperidine-1-carboxylate (CID 162238399) is [4-[[5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 4-tert-butylpiperidine-1-carboxylate.

What is the SMILES notation for [4-[[5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 4-tert-butylpiperidine-1-carboxylate?

The canonical SMILES for [4-[[5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 4-tert-butylpiperidine-1-carboxylate is CC(=O)NC(C(=O)CC(CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)N2CCC(C(C)(C)C)CC2)cc1)C(C)C.

What is the InChIKey of [4-[[5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 4-tert-butylpiperidine-1-carboxylate?

The InChIKey is ZWJIHELEDHREOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H49N5O6/c1-20(2)27(34-21(3)37)26(38)18-23(8-7-15-33-29(32)40)28(39)35-25-11-9-22(10-12-25)19-42-30(41)36-16-13-24(14-17-36)31(4,5)6/h9-12,20,23-24,27H,7-8,13-19H2,1-6H3,(H,34,37)(H,35,39)(H3,32,33,40).

What are the key properties of [4-[[5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 4-tert-butylpiperidine-1-carboxylate?

[4-[[5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 4-tert-butylpiperidine-1-carboxylate has a molecular weight of 587.76 g/mol, XLogP of 4.20, 13 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[5-acetamido-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 4-tert-butylpiperidine-1-carboxylate is sourced from PubChem (CID 162238399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).