N-[(2S,4S,5S)-6-[[2-[(1R,3S)-3-acetamidocyclohexyl]-2-methylpropanoyl]amino]-4-amino-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide

C33H56N4O6 — CID 68624325

About N-[(2S,4S,5S)-6-[[2-[(1R,3S)-3-acetamidocyclohexyl]-2-methylpropanoyl]amino]-4-amino-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide

N-[(2S,4S,5S)-6-[[2-[(1R,3S)-3-acetamidocyclohexyl]-2-methylpropanoyl]amino]-4-amino-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide (PubChem CID 68624325) has the molecular formula C33H56N4O6 and a molecular weight of 604.83 g/mol. Its IUPAC name is N-[(2S,4S,5S)-6-[[2-[(1R,3S)-3-acetamidocyclohexyl]-2-methylpropanoyl]amino]-4-amino-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide.

Molecular Properties

• Compound Name: N-[(2S,4S,5S)-6-[[2-[(1R,3S)-3-acetamidocyclohexyl]-2-methylpropanoyl]amino]-4-amino-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
• PubChem CID: 68624325
• Molecular Formula: C33H56N4O6
• Molecular Weight: 604.83 g/mol
• Exact Mass: 604.42
• IUPAC Name: N-[(2S,4S,5S)-6-[[2-[(1R,3S)-3-acetamidocyclohexyl]-2-methylpropanoyl]amino]-4-amino-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide
• SMILES: COCCCCOc1ccccc1C(=O)NC[C@@H](C[C@H](N)[C@@H](O)CNC(=O)C(C)(C)[C@@H]1CCC[C@H](NC(C)=O)C1)C(C)C
• InChI: InChI=1S/C33H56N4O6/c1-22(2)24(20-35-31(40)27-14-7-8-15-30(27)43-17-10-9-16-42-6)18-28(34)29(39)21-36-32(41)33(4,5)25-12-11-13-26(19-25)37-23(3)38/h7-8,14-15,22,24-26,28-29,39H,9-13,16-21,34H2,1-6H3,(H,35,40)(H,36,41)(H,37,38)/t24-,25-,26+,28+,29+/m1/s1
• InChIKey: FJUYCKPXWPBQFA-XPNLVJAHSA-N
• XLogP: 3.41
• TPSA: 152.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	604.83
LogP ≤ 5	3.41
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(2S,4S,5S)-6-[[2-[(1R,3S)-3-acetamidocyclohexyl]-2-methylpropanoyl]amino]-4-amino-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide?

The IUPAC name of N-[(2S,4S,5S)-6-[[2-[(1R,3S)-3-acetamidocyclohexyl]-2-methylpropanoyl]amino]-4-amino-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide (CID 68624325) is N-[(2S,4S,5S)-6-[[2-[(1R,3S)-3-acetamidocyclohexyl]-2-methylpropanoyl]amino]-4-amino-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide.

What is the SMILES notation for N-[(2S,4S,5S)-6-[[2-[(1R,3S)-3-acetamidocyclohexyl]-2-methylpropanoyl]amino]-4-amino-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide?

The canonical SMILES for N-[(2S,4S,5S)-6-[[2-[(1R,3S)-3-acetamidocyclohexyl]-2-methylpropanoyl]amino]-4-amino-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide is COCCCCOc1ccccc1C(=O)NC[C@@H](C[C@H](N)[C@@H](O)CNC(=O)C(C)(C)[C@@H]1CCC[C@H](NC(C)=O)C1)C(C)C.

What is the InChIKey of N-[(2S,4S,5S)-6-[[2-[(1R,3S)-3-acetamidocyclohexyl]-2-methylpropanoyl]amino]-4-amino-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide?

The InChIKey is FJUYCKPXWPBQFA-XPNLVJAHSA-N. The full InChI is InChI=1S/C33H56N4O6/c1-22(2)24(20-35-31(40)27-14-7-8-15-30(27)43-17-10-9-16-42-6)18-28(34)29(39)21-36-32(41)33(4,5)25-12-11-13-26(19-25)37-23(3)38/h7-8,14-15,22,24-26,28-29,39H,9-13,16-21,34H2,1-6H3,(H,35,40)(H,36,41)(H,37,38)/t24-,25-,26+,28+,29+/m1/s1.

What are the key properties of N-[(2S,4S,5S)-6-[[2-[(1R,3S)-3-acetamidocyclohexyl]-2-methylpropanoyl]amino]-4-amino-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide?

N-[(2S,4S,5S)-6-[[2-[(1R,3S)-3-acetamidocyclohexyl]-2-methylpropanoyl]amino]-4-amino-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide has a molecular weight of 604.83 g/mol, XLogP of 3.41, 18 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,4S,5S)-6-[[2-[(1R,3S)-3-acetamidocyclohexyl]-2-methylpropanoyl]amino]-4-amino-5-hydroxy-2-propan-2-ylhexyl]-2-(4-methoxybutoxy)benzamide is sourced from PubChem (CID 68624325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).