methyl 1-[2-[[5-amino-4-hydroxy-7-[[[2-(4-methoxybutoxy)benzoyl]amino]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]ethyl]piperidine-4-carboxylate

C35H60N4O7 — CID 22377955

About methyl 1-[2-[[5-amino-4-hydroxy-7-[[[2-(4-methoxybutoxy)benzoyl]amino]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]ethyl]piperidine-4-carboxylate

methyl 1-[2-[[5-amino-4-hydroxy-7-[[[2-(4-methoxybutoxy)benzoyl]amino]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]ethyl]piperidine-4-carboxylate (PubChem CID 22377955) has the molecular formula C35H60N4O7 and a molecular weight of 648.89 g/mol. Its IUPAC name is methyl 1-[2-[[5-amino-4-hydroxy-7-[[[2-(4-methoxybutoxy)benzoyl]amino]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]ethyl]piperidine-4-carboxylate.

Molecular Properties

• Compound Name: methyl 1-[2-[[5-amino-4-hydroxy-7-[[[2-(4-methoxybutoxy)benzoyl]amino]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]ethyl]piperidine-4-carboxylate
• PubChem CID: 22377955
• Molecular Formula: C35H60N4O7
• Molecular Weight: 648.89 g/mol
• Exact Mass: 648.45
• IUPAC Name: methyl 1-[2-[[5-amino-4-hydroxy-7-[[[2-(4-methoxybutoxy)benzoyl]amino]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]ethyl]piperidine-4-carboxylate
• SMILES: COCCCCOc1ccccc1C(=O)NCC(CC(N)C(O)CC(C(=O)NCCN1CCC(C(=O)OC)CC1)C(C)C)C(C)C
• InChI: InChI=1S/C35H60N4O7/c1-24(2)27(23-38-33(41)28-11-7-8-12-32(28)46-20-10-9-19-44-5)21-30(36)31(40)22-29(25(3)4)34(42)37-15-18-39-16-13-26(14-17-39)35(43)45-6/h7-8,11-12,24-27,29-31,40H,9-10,13-23,36H2,1-6H3,(H,37,42)(H,38,41)
• InChIKey: ORWXRVCVPXJPAI-UHFFFAOYSA-N
• XLogP: 3.24
• TPSA: 152.45 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	648.89
LogP ≤ 5	3.24
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 1-[2-[[5-amino-4-hydroxy-7-[[[2-(4-methoxybutoxy)benzoyl]amino]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]ethyl]piperidine-4-carboxylate?

The IUPAC name of methyl 1-[2-[[5-amino-4-hydroxy-7-[[[2-(4-methoxybutoxy)benzoyl]amino]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]ethyl]piperidine-4-carboxylate (CID 22377955) is methyl 1-[2-[[5-amino-4-hydroxy-7-[[[2-(4-methoxybutoxy)benzoyl]amino]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]ethyl]piperidine-4-carboxylate.

What is the SMILES notation for methyl 1-[2-[[5-amino-4-hydroxy-7-[[[2-(4-methoxybutoxy)benzoyl]amino]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]ethyl]piperidine-4-carboxylate?

The canonical SMILES for methyl 1-[2-[[5-amino-4-hydroxy-7-[[[2-(4-methoxybutoxy)benzoyl]amino]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]ethyl]piperidine-4-carboxylate is COCCCCOc1ccccc1C(=O)NCC(CC(N)C(O)CC(C(=O)NCCN1CCC(C(=O)OC)CC1)C(C)C)C(C)C.

What is the InChIKey of methyl 1-[2-[[5-amino-4-hydroxy-7-[[[2-(4-methoxybutoxy)benzoyl]amino]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]ethyl]piperidine-4-carboxylate?

The InChIKey is ORWXRVCVPXJPAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H60N4O7/c1-24(2)27(23-38-33(41)28-11-7-8-12-32(28)46-20-10-9-19-44-5)21-30(36)31(40)22-29(25(3)4)34(42)37-15-18-39-16-13-26(14-17-39)35(43)45-6/h7-8,11-12,24-27,29-31,40H,9-10,13-23,36H2,1-6H3,(H,37,42)(H,38,41).

What are the key properties of methyl 1-[2-[[5-amino-4-hydroxy-7-[[[2-(4-methoxybutoxy)benzoyl]amino]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]ethyl]piperidine-4-carboxylate?

methyl 1-[2-[[5-amino-4-hydroxy-7-[[[2-(4-methoxybutoxy)benzoyl]amino]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]ethyl]piperidine-4-carboxylate has a molecular weight of 648.89 g/mol, XLogP of 3.24, 21 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 1-[2-[[5-amino-4-hydroxy-7-[[[2-(4-methoxybutoxy)benzoyl]amino]methyl]-8-methyl-2-propan-2-ylnonanoyl]amino]ethyl]piperidine-4-carboxylate is sourced from PubChem (CID 22377955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).