(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one;3-(diaminomethylidene)-1,1-dimethylguanidine

C23H37F3N8O3 — CID 74766586

About (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one;3-(diaminomethylidene)-1,1-dimethylguanidine

(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one;3-(diaminomethylidene)-1,1-dimethylguanidine (PubChem CID 74766586) has the molecular formula C23H37F3N8O3 and a molecular weight of 530.60 g/mol. Its IUPAC name is (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one;3-(diaminomethylidene)-1,1-dimethylguanidine.

Molecular Properties

• Compound Name: (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one;3-(diaminomethylidene)-1,1-dimethylguanidine
• PubChem CID: 74766586
• Molecular Formula: C23H37F3N8O3
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.29
• IUPAC Name: (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one;3-(diaminomethylidene)-1,1-dimethylguanidine
• SMILES: CC(C)(C)OC[C@@H]1C(=O)NCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.[H]/N=C(/N=C(N)N)N(C)C
• InChI: InChI=1S/C19H26F3N3O3.C4H11N5/c1-19(2,3)28-10-16-18(27)24-4-5-25(16)17(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20;1-9(2)4(7)8-3(5)6/h7,9,12,16H,4-6,8,10,23H2,1-3H3,(H,24,27);1-2H3,(H5,5,6,7,8)/t12-,16-;/m1./s1
• InChIKey: IBLGXLJUWGXAQO-VQZRABBESA-N
• XLogP: 0.26
• TPSA: 176.15 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.60
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one;3-(diaminomethylidene)-1,1-dimethylguanidine?

The IUPAC name of (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one;3-(diaminomethylidene)-1,1-dimethylguanidine (CID 74766586) is (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one;3-(diaminomethylidene)-1,1-dimethylguanidine.

What is the SMILES notation for (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one;3-(diaminomethylidene)-1,1-dimethylguanidine?

The canonical SMILES for (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one;3-(diaminomethylidene)-1,1-dimethylguanidine is CC(C)(C)OC[C@@H]1C(=O)NCCN1C(=O)C[C@H](N)Cc1cc(F)c(F)cc1F.[H]/N=C(/N=C(N)N)N(C)C.

What is the InChIKey of (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one;3-(diaminomethylidene)-1,1-dimethylguanidine?

The InChIKey is IBLGXLJUWGXAQO-VQZRABBESA-N. The full InChI is InChI=1S/C19H26F3N3O3.C4H11N5/c1-19(2,3)28-10-16-18(27)24-4-5-25(16)17(26)8-12(23)6-11-7-14(21)15(22)9-13(11)20;1-9(2)4(7)8-3(5)6/h7,9,12,16H,4-6,8,10,23H2,1-3H3,(H,24,27);1-2H3,(H5,5,6,7,8)/t12-,16-;/m1./s1.

What are the key properties of (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one;3-(diaminomethylidene)-1,1-dimethylguanidine?

(3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one;3-(diaminomethylidene)-1,1-dimethylguanidine has a molecular weight of 530.60 g/mol, XLogP of 0.26, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-4-[(3R)-3-amino-4-(2,4,5-trifluorophenyl)butanoyl]-3-[(2-methylpropan-2-yl)oxymethyl]piperazin-2-one;3-(diaminomethylidene)-1,1-dimethylguanidine is sourced from PubChem (CID 74766586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).