(2S)-N-[(2S)-1-[(5-hydroxy-2-methylundecan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(3-phenylpropanoylamino)butanamide

C31H53N3O4 — CID 100971947

About (2S)-N-[(2S)-1-[(5-hydroxy-2-methylundecan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(3-phenylpropanoylamino)butanamide

(2S)-N-[(2S)-1-[(5-hydroxy-2-methylundecan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(3-phenylpropanoylamino)butanamide (PubChem CID 100971947) has the molecular formula C31H53N3O4 and a molecular weight of 531.78 g/mol. Its IUPAC name is (2S)-N-[(2S)-1-[(5-hydroxy-2-methylundecan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(3-phenylpropanoylamino)butanamide.

Molecular Properties

• Compound Name: (2S)-N-[(2S)-1-[(5-hydroxy-2-methylundecan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(3-phenylpropanoylamino)butanamide
• PubChem CID: 100971947
• Molecular Formula: C31H53N3O4
• Molecular Weight: 531.78 g/mol
• Exact Mass: 531.40
• IUPAC Name: (2S)-N-[(2S)-1-[(5-hydroxy-2-methylundecan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(3-phenylpropanoylamino)butanamide
• SMILES: CCCCCCC(O)C(CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCc1ccccc1)C(C)C)C(C)C
• InChI: InChI=1S/C31H53N3O4/c1-8-9-10-14-17-26(35)25(20-21(2)3)32-30(37)29(23(6)7)34-31(38)28(22(4)5)33-27(36)19-18-24-15-12-11-13-16-24/h11-13,15-16,21-23,25-26,28-29,35H,8-10,14,17-20H2,1-7H3,(H,32,37)(H,33,36)(H,34,38)/t25?,26?,28-,29-/m0/s1
• InChIKey: WLTRQKQPNCESRC-MDQKUIDESA-N
• XLogP: 4.76
• TPSA: 107.53 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.78
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-1-[(5-hydroxy-2-methylundecan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(3-phenylpropanoylamino)butanamide?

The IUPAC name of (2S)-N-[(2S)-1-[(5-hydroxy-2-methylundecan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(3-phenylpropanoylamino)butanamide (CID 100971947) is (2S)-N-[(2S)-1-[(5-hydroxy-2-methylundecan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(3-phenylpropanoylamino)butanamide.

What is the SMILES notation for (2S)-N-[(2S)-1-[(5-hydroxy-2-methylundecan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(3-phenylpropanoylamino)butanamide?

The canonical SMILES for (2S)-N-[(2S)-1-[(5-hydroxy-2-methylundecan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(3-phenylpropanoylamino)butanamide is CCCCCCC(O)C(CC(C)C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)CCc1ccccc1)C(C)C)C(C)C.

What is the InChIKey of (2S)-N-[(2S)-1-[(5-hydroxy-2-methylundecan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(3-phenylpropanoylamino)butanamide?

The InChIKey is WLTRQKQPNCESRC-MDQKUIDESA-N. The full InChI is InChI=1S/C31H53N3O4/c1-8-9-10-14-17-26(35)25(20-21(2)3)32-30(37)29(23(6)7)34-31(38)28(22(4)5)33-27(36)19-18-24-15-12-11-13-16-24/h11-13,15-16,21-23,25-26,28-29,35H,8-10,14,17-20H2,1-7H3,(H,32,37)(H,33,36)(H,34,38)/t25?,26?,28-,29-/m0/s1.

What are the key properties of (2S)-N-[(2S)-1-[(5-hydroxy-2-methylundecan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(3-phenylpropanoylamino)butanamide?

(2S)-N-[(2S)-1-[(5-hydroxy-2-methylundecan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(3-phenylpropanoylamino)butanamide has a molecular weight of 531.78 g/mol, XLogP of 4.76, 18 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-[(2S)-1-[(5-hydroxy-2-methylundecan-4-yl)amino]-3-methyl-1-oxobutan-2-yl]-3-methyl-2-(3-phenylpropanoylamino)butanamide is sourced from PubChem (CID 100971947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).