(2R,4S,5S)-4-amino-5-[[(2R)-2-(4-butyl-2,3-dioxopiperazin-1-yl)propanoyl]amino]-N-(4-fluorophenyl)-2-methyl-6-phenylhexanamide

C30H40FN5O4 — CID 58738223

About (2R,4S,5S)-4-amino-5-[[(2R)-2-(4-butyl-2,3-dioxopiperazin-1-yl)propanoyl]amino]-N-(4-fluorophenyl)-2-methyl-6-phenylhexanamide

(2R,4S,5S)-4-amino-5-[[(2R)-2-(4-butyl-2,3-dioxopiperazin-1-yl)propanoyl]amino]-N-(4-fluorophenyl)-2-methyl-6-phenylhexanamide (PubChem CID 58738223) has the molecular formula C30H40FN5O4 and a molecular weight of 553.68 g/mol. Its IUPAC name is (2R,4S,5S)-4-amino-5-[[(2R)-2-(4-butyl-2,3-dioxopiperazin-1-yl)propanoyl]amino]-N-(4-fluorophenyl)-2-methyl-6-phenylhexanamide.

Molecular Properties

• Compound Name: (2R,4S,5S)-4-amino-5-[[(2R)-2-(4-butyl-2,3-dioxopiperazin-1-yl)propanoyl]amino]-N-(4-fluorophenyl)-2-methyl-6-phenylhexanamide
• PubChem CID: 58738223
• Molecular Formula: C30H40FN5O4
• Molecular Weight: 553.68 g/mol
• Exact Mass: 553.31
• IUPAC Name: (2R,4S,5S)-4-amino-5-[[(2R)-2-(4-butyl-2,3-dioxopiperazin-1-yl)propanoyl]amino]-N-(4-fluorophenyl)-2-methyl-6-phenylhexanamide
• SMILES: CCCCN1CCN([C@H](C)C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)C[C@@H](C)C(=O)Nc2ccc(F)cc2)C(=O)C1=O
• InChI: InChI=1S/C30H40FN5O4/c1-4-5-15-35-16-17-36(30(40)29(35)39)21(3)28(38)34-26(19-22-9-7-6-8-10-22)25(32)18-20(2)27(37)33-24-13-11-23(31)12-14-24/h6-14,20-21,25-26H,4-5,15-19,32H2,1-3H3,(H,33,37)(H,34,38)/t20-,21-,25+,26+/m1/s1
• InChIKey: GLHMZMOESUJCCL-VCPRHENPSA-N
• XLogP: 2.70
• TPSA: 124.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	553.68
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5S)-4-amino-5-[[(2R)-2-(4-butyl-2,3-dioxopiperazin-1-yl)propanoyl]amino]-N-(4-fluorophenyl)-2-methyl-6-phenylhexanamide?

The IUPAC name of (2R,4S,5S)-4-amino-5-[[(2R)-2-(4-butyl-2,3-dioxopiperazin-1-yl)propanoyl]amino]-N-(4-fluorophenyl)-2-methyl-6-phenylhexanamide (CID 58738223) is (2R,4S,5S)-4-amino-5-[[(2R)-2-(4-butyl-2,3-dioxopiperazin-1-yl)propanoyl]amino]-N-(4-fluorophenyl)-2-methyl-6-phenylhexanamide.

What is the SMILES notation for (2R,4S,5S)-4-amino-5-[[(2R)-2-(4-butyl-2,3-dioxopiperazin-1-yl)propanoyl]amino]-N-(4-fluorophenyl)-2-methyl-6-phenylhexanamide?

The canonical SMILES for (2R,4S,5S)-4-amino-5-[[(2R)-2-(4-butyl-2,3-dioxopiperazin-1-yl)propanoyl]amino]-N-(4-fluorophenyl)-2-methyl-6-phenylhexanamide is CCCCN1CCN([C@H](C)C(=O)N[C@@H](Cc2ccccc2)[C@@H](N)C[C@@H](C)C(=O)Nc2ccc(F)cc2)C(=O)C1=O.

What is the InChIKey of (2R,4S,5S)-4-amino-5-[[(2R)-2-(4-butyl-2,3-dioxopiperazin-1-yl)propanoyl]amino]-N-(4-fluorophenyl)-2-methyl-6-phenylhexanamide?

The InChIKey is GLHMZMOESUJCCL-VCPRHENPSA-N. The full InChI is InChI=1S/C30H40FN5O4/c1-4-5-15-35-16-17-36(30(40)29(35)39)21(3)28(38)34-26(19-22-9-7-6-8-10-22)25(32)18-20(2)27(37)33-24-13-11-23(31)12-14-24/h6-14,20-21,25-26H,4-5,15-19,32H2,1-3H3,(H,33,37)(H,34,38)/t20-,21-,25+,26+/m1/s1.

What are the key properties of (2R,4S,5S)-4-amino-5-[[(2R)-2-(4-butyl-2,3-dioxopiperazin-1-yl)propanoyl]amino]-N-(4-fluorophenyl)-2-methyl-6-phenylhexanamide?

(2R,4S,5S)-4-amino-5-[[(2R)-2-(4-butyl-2,3-dioxopiperazin-1-yl)propanoyl]amino]-N-(4-fluorophenyl)-2-methyl-6-phenylhexanamide has a molecular weight of 553.68 g/mol, XLogP of 2.70, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,4S,5S)-4-amino-5-[[(2R)-2-(4-butyl-2,3-dioxopiperazin-1-yl)propanoyl]amino]-N-(4-fluorophenyl)-2-methyl-6-phenylhexanamide is sourced from PubChem (CID 58738223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).