(2R)-N-[4-(methylaminooxymethyl)phenyl]-5-(methylcarbamoylamino)-2-[[(2R)-3-methyl-2-(3-oxobutanoylamino)butanoyl]amino]pentanamide

C24H38N6O6 — CID 163582108

About (2R)-N-[4-(methylaminooxymethyl)phenyl]-5-(methylcarbamoylamino)-2-[[(2R)-3-methyl-2-(3-oxobutanoylamino)butanoyl]amino]pentanamide

(2R)-N-[4-(methylaminooxymethyl)phenyl]-5-(methylcarbamoylamino)-2-[[(2R)-3-methyl-2-(3-oxobutanoylamino)butanoyl]amino]pentanamide (PubChem CID 163582108) has the molecular formula C24H38N6O6 and a molecular weight of 506.60 g/mol. Its IUPAC name is (2R)-N-[4-(methylaminooxymethyl)phenyl]-5-(methylcarbamoylamino)-2-[[(2R)-3-methyl-2-(3-oxobutanoylamino)butanoyl]amino]pentanamide.

Molecular Properties

• Compound Name: (2R)-N-[4-(methylaminooxymethyl)phenyl]-5-(methylcarbamoylamino)-2-[[(2R)-3-methyl-2-(3-oxobutanoylamino)butanoyl]amino]pentanamide
• PubChem CID: 163582108
• Molecular Formula: C24H38N6O6
• Molecular Weight: 506.60 g/mol
• Exact Mass: 506.29
• IUPAC Name: (2R)-N-[4-(methylaminooxymethyl)phenyl]-5-(methylcarbamoylamino)-2-[[(2R)-3-methyl-2-(3-oxobutanoylamino)butanoyl]amino]pentanamide
• SMILES: CNOCc1ccc(NC(=O)[C@@H](CCCNC(=O)NC)NC(=O)[C@H](NC(=O)CC(C)=O)C(C)C)cc1
• InChI: InChI=1S/C24H38N6O6/c1-15(2)21(30-20(32)13-16(3)31)23(34)29-19(7-6-12-27-24(35)25-4)22(33)28-18-10-8-17(9-11-18)14-36-26-5/h8-11,15,19,21,26H,6-7,12-14H2,1-5H3,(H,28,33)(H,29,34)(H,30,32)(H2,25,27,35)/t19-,21-/m1/s1
• InChIKey: GIKMJWLETLPOGH-TZIWHRDSSA-N
• XLogP: 0.59
• TPSA: 166.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	506.60
LogP ≤ 5	0.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[4-(methylaminooxymethyl)phenyl]-5-(methylcarbamoylamino)-2-[[(2R)-3-methyl-2-(3-oxobutanoylamino)butanoyl]amino]pentanamide?

The IUPAC name of (2R)-N-[4-(methylaminooxymethyl)phenyl]-5-(methylcarbamoylamino)-2-[[(2R)-3-methyl-2-(3-oxobutanoylamino)butanoyl]amino]pentanamide (CID 163582108) is (2R)-N-[4-(methylaminooxymethyl)phenyl]-5-(methylcarbamoylamino)-2-[[(2R)-3-methyl-2-(3-oxobutanoylamino)butanoyl]amino]pentanamide.

What is the SMILES notation for (2R)-N-[4-(methylaminooxymethyl)phenyl]-5-(methylcarbamoylamino)-2-[[(2R)-3-methyl-2-(3-oxobutanoylamino)butanoyl]amino]pentanamide?

The canonical SMILES for (2R)-N-[4-(methylaminooxymethyl)phenyl]-5-(methylcarbamoylamino)-2-[[(2R)-3-methyl-2-(3-oxobutanoylamino)butanoyl]amino]pentanamide is CNOCc1ccc(NC(=O)[C@@H](CCCNC(=O)NC)NC(=O)[C@H](NC(=O)CC(C)=O)C(C)C)cc1.

What is the InChIKey of (2R)-N-[4-(methylaminooxymethyl)phenyl]-5-(methylcarbamoylamino)-2-[[(2R)-3-methyl-2-(3-oxobutanoylamino)butanoyl]amino]pentanamide?

The InChIKey is GIKMJWLETLPOGH-TZIWHRDSSA-N. The full InChI is InChI=1S/C24H38N6O6/c1-15(2)21(30-20(32)13-16(3)31)23(34)29-19(7-6-12-27-24(35)25-4)22(33)28-18-10-8-17(9-11-18)14-36-26-5/h8-11,15,19,21,26H,6-7,12-14H2,1-5H3,(H,28,33)(H,29,34)(H,30,32)(H2,25,27,35)/t19-,21-/m1/s1.

What are the key properties of (2R)-N-[4-(methylaminooxymethyl)phenyl]-5-(methylcarbamoylamino)-2-[[(2R)-3-methyl-2-(3-oxobutanoylamino)butanoyl]amino]pentanamide?

(2R)-N-[4-(methylaminooxymethyl)phenyl]-5-(methylcarbamoylamino)-2-[[(2R)-3-methyl-2-(3-oxobutanoylamino)butanoyl]amino]pentanamide has a molecular weight of 506.60 g/mol, XLogP of 0.59, 15 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[4-(methylaminooxymethyl)phenyl]-5-(methylcarbamoylamino)-2-[[(2R)-3-methyl-2-(3-oxobutanoylamino)butanoyl]amino]pentanamide is sourced from PubChem (CID 163582108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).