2-[3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-4-[3-(4-methoxyphenyl)-2-[[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]amino]benzoyl]amino]propanoyl]-2-oxopiperazin-1-yl]acetic acid;hydrochloride

C37H40ClF3N10O8 — CID 70047662

About 2-[3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-4-[3-(4-methoxyphenyl)-2-[[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]amino]benzoyl]amino]propanoyl]-2-oxopiperazin-1-yl]acetic acid;hydrochloride

2-[3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-4-[3-(4-methoxyphenyl)-2-[[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]amino]benzoyl]amino]propanoyl]-2-oxopiperazin-1-yl]acetic acid;hydrochloride (PubChem CID 70047662) has the molecular formula C37H40ClF3N10O8 and a molecular weight of 845.24 g/mol. Its IUPAC name is 2-[3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-4-[3-(4-methoxyphenyl)-2-[[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]amino]benzoyl]amino]propanoyl]-2-oxopiperazin-1-yl]acetic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-4-[3-(4-methoxyphenyl)-2-[[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]amino]benzoyl]amino]propanoyl]-2-oxopiperazin-1-yl]acetic acid;hydrochloride
• PubChem CID: 70047662
• Molecular Formula: C37H40ClF3N10O8
• Molecular Weight: 845.24 g/mol
• Exact Mass: 844.27
• IUPAC Name: 2-[3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-4-[3-(4-methoxyphenyl)-2-[[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]amino]benzoyl]amino]propanoyl]-2-oxopiperazin-1-yl]acetic acid;hydrochloride
• SMILES: COc1ccc(CC(NC(=O)c2ccc(Nc3noc(C(F)(F)F)n3)cc2)C(=O)N2CCN(CC(=O)O)C(=O)C2CCCNC(=O)c2ccc(N=C(N)N)cc2)cc1.Cl
• InChI: InChI=1S/C37H39F3N10O8.ClH/c1-57-26-14-4-21(5-15-26)19-27(46-31(54)23-8-12-25(13-9-23)45-36-47-34(58-48-36)37(38,39)40)32(55)50-18-17-49(20-29(51)52)33(56)28(50)3-2-16-43-30(53)22-6-10-24(11-7-22)44-35(41)42;/h4-15,27-28H,2-3,16-20H2,1H3,(H,43,53)(H,45,48)(H,46,54)(H,51,52)(H4,41,42,44);1H
• InChIKey: CJANNZBBBIQZIA-UHFFFAOYSA-N
• XLogP: 2.84
• TPSA: 260.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	845.24
LogP ≤ 5	2.84
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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 2-[3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-4-[3-(4-methoxyphenyl)-2-[[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]amino]benzoyl]amino]propanoyl]-2-oxopiperazin-1-yl]acetic acid;hydrochloride?

The IUPAC name of 2-[3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-4-[3-(4-methoxyphenyl)-2-[[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]amino]benzoyl]amino]propanoyl]-2-oxopiperazin-1-yl]acetic acid;hydrochloride (CID 70047662) is 2-[3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-4-[3-(4-methoxyphenyl)-2-[[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]amino]benzoyl]amino]propanoyl]-2-oxopiperazin-1-yl]acetic acid;hydrochloride.

What is the SMILES notation for 2-[3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-4-[3-(4-methoxyphenyl)-2-[[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]amino]benzoyl]amino]propanoyl]-2-oxopiperazin-1-yl]acetic acid;hydrochloride?

The canonical SMILES for 2-[3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-4-[3-(4-methoxyphenyl)-2-[[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]amino]benzoyl]amino]propanoyl]-2-oxopiperazin-1-yl]acetic acid;hydrochloride is COc1ccc(CC(NC(=O)c2ccc(Nc3noc(C(F)(F)F)n3)cc2)C(=O)N2CCN(CC(=O)O)C(=O)C2CCCNC(=O)c2ccc(N=C(N)N)cc2)cc1.Cl.

What is the InChIKey of 2-[3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-4-[3-(4-methoxyphenyl)-2-[[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]amino]benzoyl]amino]propanoyl]-2-oxopiperazin-1-yl]acetic acid;hydrochloride?

The InChIKey is CJANNZBBBIQZIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39F3N10O8.ClH/c1-57-26-14-4-21(5-15-26)19-27(46-31(54)23-8-12-25(13-9-23)45-36-47-34(58-48-36)37(38,39)40)32(55)50-18-17-49(20-29(51)52)33(56)28(50)3-2-16-43-30(53)22-6-10-24(11-7-22)44-35(41)42;/h4-15,27-28H,2-3,16-20H2,1H3,(H,43,53)(H,45,48)(H,46,54)(H,51,52)(H4,41,42,44);1H.

What are the key properties of 2-[3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-4-[3-(4-methoxyphenyl)-2-[[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]amino]benzoyl]amino]propanoyl]-2-oxopiperazin-1-yl]acetic acid;hydrochloride?

2-[3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-4-[3-(4-methoxyphenyl)-2-[[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]amino]benzoyl]amino]propanoyl]-2-oxopiperazin-1-yl]acetic acid;hydrochloride has a molecular weight of 845.24 g/mol, XLogP of 2.84, 16 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[[4-(diaminomethylideneamino)benzoyl]amino]propyl]-4-[3-(4-methoxyphenyl)-2-[[4-[[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]amino]benzoyl]amino]propanoyl]-2-oxopiperazin-1-yl]acetic acid;hydrochloride is sourced from PubChem (CID 70047662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).