N-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-4-methoxy-3-[(E)-4-methoxybut-1-enyl]-N-propan-2-ylbenzamide

C27H45N3O5 — CID 45272903

About N-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-4-methoxy-3-[(E)-4-methoxybut-1-enyl]-N-propan-2-ylbenzamide

N-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-4-methoxy-3-[(E)-4-methoxybut-1-enyl]-N-propan-2-ylbenzamide (PubChem CID 45272903) has the molecular formula C27H45N3O5 and a molecular weight of 491.67 g/mol. Its IUPAC name is N-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-4-methoxy-3-[(E)-4-methoxybut-1-enyl]-N-propan-2-ylbenzamide.

Molecular Properties

• Compound Name: N-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-4-methoxy-3-[(E)-4-methoxybut-1-enyl]-N-propan-2-ylbenzamide
• PubChem CID: 45272903
• Molecular Formula: C27H45N3O5
• Molecular Weight: 491.67 g/mol
• Exact Mass: 491.34
• IUPAC Name: N-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-4-methoxy-3-[(E)-4-methoxybut-1-enyl]-N-propan-2-ylbenzamide
• SMILES: CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(OC)c(/C=C/CCOC)c1)C(C)C
• InChI: InChI=1S/C27H45N3O5/c1-7-8-14-29-26(32)20(4)16-24(31)23(28)18-30(19(2)3)27(33)22-12-13-25(35-6)21(17-22)11-9-10-15-34-5/h9,11-13,17,19-20,23-24,31H,7-8,10,14-16,18,28H2,1-6H3,(H,29,32)/b11-9+/t20-,23+,24+/m1/s1
• InChIKey: VZVRQYQYNAGBRS-IZGRCODESA-N
• XLogP: 3.23
• TPSA: 114.12 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 16
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	491.67
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	3
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 N-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-4-methoxy-3-[(E)-4-methoxybut-1-enyl]-N-propan-2-ylbenzamide?

The IUPAC name of N-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-4-methoxy-3-[(E)-4-methoxybut-1-enyl]-N-propan-2-ylbenzamide (CID 45272903) is N-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-4-methoxy-3-[(E)-4-methoxybut-1-enyl]-N-propan-2-ylbenzamide.

What is the SMILES notation for N-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-4-methoxy-3-[(E)-4-methoxybut-1-enyl]-N-propan-2-ylbenzamide?

The canonical SMILES for N-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-4-methoxy-3-[(E)-4-methoxybut-1-enyl]-N-propan-2-ylbenzamide is CCCCNC(=O)[C@H](C)C[C@H](O)[C@@H](N)CN(C(=O)c1ccc(OC)c(/C=C/CCOC)c1)C(C)C.

What is the InChIKey of N-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-4-methoxy-3-[(E)-4-methoxybut-1-enyl]-N-propan-2-ylbenzamide?

The InChIKey is VZVRQYQYNAGBRS-IZGRCODESA-N. The full InChI is InChI=1S/C27H45N3O5/c1-7-8-14-29-26(32)20(4)16-24(31)23(28)18-30(19(2)3)27(33)22-12-13-25(35-6)21(17-22)11-9-10-15-34-5/h9,11-13,17,19-20,23-24,31H,7-8,10,14-16,18,28H2,1-6H3,(H,29,32)/b11-9+/t20-,23+,24+/m1/s1.

What are the key properties of N-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-4-methoxy-3-[(E)-4-methoxybut-1-enyl]-N-propan-2-ylbenzamide?

N-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-4-methoxy-3-[(E)-4-methoxybut-1-enyl]-N-propan-2-ylbenzamide has a molecular weight of 491.67 g/mol, XLogP of 3.23, 16 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S,3S,5R)-2-amino-6-(butylamino)-3-hydroxy-5-methyl-6-oxohexyl]-4-methoxy-3-[(E)-4-methoxybut-1-enyl]-N-propan-2-ylbenzamide is sourced from PubChem (CID 45272903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).