(2S,3R)-3-[[2-ethylbutanoyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]carbamoyl]-5-methyl-N-phenylmethoxy-2-[(E)-3-phenylprop-2-enyl]hexanamide

C34H44N6O5 — CID 139917396

About (2S,3R)-3-[[2-ethylbutanoyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]carbamoyl]-5-methyl-N-phenylmethoxy-2-[(E)-3-phenylprop-2-enyl]hexanamide

(2S,3R)-3-[[2-ethylbutanoyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]carbamoyl]-5-methyl-N-phenylmethoxy-2-[(E)-3-phenylprop-2-enyl]hexanamide (PubChem CID 139917396) has the molecular formula C34H44N6O5 and a molecular weight of 616.76 g/mol. Its IUPAC name is (2S,3R)-3-[[2-ethylbutanoyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]carbamoyl]-5-methyl-N-phenylmethoxy-2-[(E)-3-phenylprop-2-enyl]hexanamide.

Molecular Properties

• Compound Name: (2S,3R)-3-[[2-ethylbutanoyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]carbamoyl]-5-methyl-N-phenylmethoxy-2-[(E)-3-phenylprop-2-enyl]hexanamide
• PubChem CID: 139917396
• Molecular Formula: C34H44N6O5
• Molecular Weight: 616.76 g/mol
• Exact Mass: 616.34
• IUPAC Name: (2S,3R)-3-[[2-ethylbutanoyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]carbamoyl]-5-methyl-N-phenylmethoxy-2-[(E)-3-phenylprop-2-enyl]hexanamide
• SMILES: CCC(CC)C(=O)N(NC(=O)[C@H](CC(C)C)[C@H](C/C=C/c1ccccc1)C(=O)NOCc1ccccc1)C(=O)Cn1cncn1
• InChI: InChI=1S/C34H44N6O5/c1-5-28(6-2)34(44)40(31(41)21-39-24-35-23-36-39)37-32(42)30(20-25(3)4)29(19-13-18-26-14-9-7-10-15-26)33(43)38-45-22-27-16-11-8-12-17-27/h7-18,23-25,28-30H,5-6,19-22H2,1-4H3,(H,37,42)(H,38,43)/b18-13+/t29-,30+/m0/s1
• InChIKey: GOVQBHIJFUQFRK-FWQIGTLRSA-N
• XLogP: 4.73
• TPSA: 135.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	616.76
LogP ≤ 5	4.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S,3R)-3-[[2-ethylbutanoyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]carbamoyl]-5-methyl-N-phenylmethoxy-2-[(E)-3-phenylprop-2-enyl]hexanamide?

The IUPAC name of (2S,3R)-3-[[2-ethylbutanoyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]carbamoyl]-5-methyl-N-phenylmethoxy-2-[(E)-3-phenylprop-2-enyl]hexanamide (CID 139917396) is (2S,3R)-3-[[2-ethylbutanoyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]carbamoyl]-5-methyl-N-phenylmethoxy-2-[(E)-3-phenylprop-2-enyl]hexanamide.

What is the SMILES notation for (2S,3R)-3-[[2-ethylbutanoyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]carbamoyl]-5-methyl-N-phenylmethoxy-2-[(E)-3-phenylprop-2-enyl]hexanamide?

The canonical SMILES for (2S,3R)-3-[[2-ethylbutanoyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]carbamoyl]-5-methyl-N-phenylmethoxy-2-[(E)-3-phenylprop-2-enyl]hexanamide is CCC(CC)C(=O)N(NC(=O)[C@H](CC(C)C)[C@H](C/C=C/c1ccccc1)C(=O)NOCc1ccccc1)C(=O)Cn1cncn1.

What is the InChIKey of (2S,3R)-3-[[2-ethylbutanoyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]carbamoyl]-5-methyl-N-phenylmethoxy-2-[(E)-3-phenylprop-2-enyl]hexanamide?

The InChIKey is GOVQBHIJFUQFRK-FWQIGTLRSA-N. The full InChI is InChI=1S/C34H44N6O5/c1-5-28(6-2)34(44)40(31(41)21-39-24-35-23-36-39)37-32(42)30(20-25(3)4)29(19-13-18-26-14-9-7-10-15-26)33(43)38-45-22-27-16-11-8-12-17-27/h7-18,23-25,28-30H,5-6,19-22H2,1-4H3,(H,37,42)(H,38,43)/b18-13+/t29-,30+/m0/s1.

What are the key properties of (2S,3R)-3-[[2-ethylbutanoyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]carbamoyl]-5-methyl-N-phenylmethoxy-2-[(E)-3-phenylprop-2-enyl]hexanamide?

(2S,3R)-3-[[2-ethylbutanoyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]carbamoyl]-5-methyl-N-phenylmethoxy-2-[(E)-3-phenylprop-2-enyl]hexanamide has a molecular weight of 616.76 g/mol, XLogP of 4.73, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S,3R)-3-[[2-ethylbutanoyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]carbamoyl]-5-methyl-N-phenylmethoxy-2-[(E)-3-phenylprop-2-enyl]hexanamide is sourced from PubChem (CID 139917396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).