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

C30H38FN5O4 — CID 58738161

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

(2R,4S,5S)-4-amino-5-[[2-(4-cyclopropyl-2,3-dioxopiperazin-1-yl)-2-methylpropanoyl]amino]-N-(4-fluorophenyl)-2-methyl-6-phenylhexanamide (PubChem CID 58738161) has the molecular formula C30H38FN5O4 and a molecular weight of 551.66 g/mol. Its IUPAC name is (2R,4S,5S)-4-amino-5-[[2-(4-cyclopropyl-2,3-dioxopiperazin-1-yl)-2-methylpropanoyl]amino]-N-(4-fluorophenyl)-2-methyl-6-phenylhexanamide.

Molecular Properties

• Compound Name: (2R,4S,5S)-4-amino-5-[[2-(4-cyclopropyl-2,3-dioxopiperazin-1-yl)-2-methylpropanoyl]amino]-N-(4-fluorophenyl)-2-methyl-6-phenylhexanamide
• PubChem CID: 58738161
• Molecular Formula: C30H38FN5O4
• Molecular Weight: 551.66 g/mol
• Exact Mass: 551.29
• IUPAC Name: (2R,4S,5S)-4-amino-5-[[2-(4-cyclopropyl-2,3-dioxopiperazin-1-yl)-2-methylpropanoyl]amino]-N-(4-fluorophenyl)-2-methyl-6-phenylhexanamide
• SMILES: C[C@H](C[C@H](N)[C@H](Cc1ccccc1)NC(=O)C(C)(C)N1CCN(C2CC2)C(=O)C1=O)C(=O)Nc1ccc(F)cc1
• InChI: InChI=1S/C30H38FN5O4/c1-19(26(37)33-22-11-9-21(31)10-12-22)17-24(32)25(18-20-7-5-4-6-8-20)34-29(40)30(2,3)36-16-15-35(23-13-14-23)27(38)28(36)39/h4-12,19,23-25H,13-18,32H2,1-3H3,(H,33,37)(H,34,40)/t19-,24+,25+/m1/s1
• InChIKey: SCBKKEQONLBAEO-NGXZDTIWSA-N
• XLogP: 2.46
• TPSA: 124.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.66
LogP ≤ 5	2.46
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-[[2-(4-cyclopropyl-2,3-dioxopiperazin-1-yl)-2-methylpropanoyl]amino]-N-(4-fluorophenyl)-2-methyl-6-phenylhexanamide?

The IUPAC name of (2R,4S,5S)-4-amino-5-[[2-(4-cyclopropyl-2,3-dioxopiperazin-1-yl)-2-methylpropanoyl]amino]-N-(4-fluorophenyl)-2-methyl-6-phenylhexanamide (CID 58738161) is (2R,4S,5S)-4-amino-5-[[2-(4-cyclopropyl-2,3-dioxopiperazin-1-yl)-2-methylpropanoyl]amino]-N-(4-fluorophenyl)-2-methyl-6-phenylhexanamide.

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

The canonical SMILES for (2R,4S,5S)-4-amino-5-[[2-(4-cyclopropyl-2,3-dioxopiperazin-1-yl)-2-methylpropanoyl]amino]-N-(4-fluorophenyl)-2-methyl-6-phenylhexanamide is C[C@H](C[C@H](N)[C@H](Cc1ccccc1)NC(=O)C(C)(C)N1CCN(C2CC2)C(=O)C1=O)C(=O)Nc1ccc(F)cc1.

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

The InChIKey is SCBKKEQONLBAEO-NGXZDTIWSA-N. The full InChI is InChI=1S/C30H38FN5O4/c1-19(26(37)33-22-11-9-21(31)10-12-22)17-24(32)25(18-20-7-5-4-6-8-20)34-29(40)30(2,3)36-16-15-35(23-13-14-23)27(38)28(36)39/h4-12,19,23-25H,13-18,32H2,1-3H3,(H,33,37)(H,34,40)/t19-,24+,25+/m1/s1.

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

(2R,4S,5S)-4-amino-5-[[2-(4-cyclopropyl-2,3-dioxopiperazin-1-yl)-2-methylpropanoyl]amino]-N-(4-fluorophenyl)-2-methyl-6-phenylhexanamide has a molecular weight of 551.66 g/mol, XLogP of 2.46, 11 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-[[2-(4-cyclopropyl-2,3-dioxopiperazin-1-yl)-2-methylpropanoyl]amino]-N-(4-fluorophenyl)-2-methyl-6-phenylhexanamide is sourced from PubChem (CID 58738161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).