5-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[(E)-N'-(methylamino)carbamimidoyl]amino]methyl]-4-(trifluoromethyl)phenyl]ethyl-methylamino]pentanoic acid

C27H32F9N5O2 — CID 143539031

About 5-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[(E)-N'-(methylamino)carbamimidoyl]amino]methyl]-4-(trifluoromethyl)phenyl]ethyl-methylamino]pentanoic acid

5-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[(E)-N'-(methylamino)carbamimidoyl]amino]methyl]-4-(trifluoromethyl)phenyl]ethyl-methylamino]pentanoic acid (PubChem CID 143539031) has the molecular formula C27H32F9N5O2 and a molecular weight of 629.57 g/mol. Its IUPAC name is 5-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[(E)-N'-(methylamino)carbamimidoyl]amino]methyl]-4-(trifluoromethyl)phenyl]ethyl-methylamino]pentanoic acid.

Molecular Properties

• Compound Name: 5-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[(E)-N'-(methylamino)carbamimidoyl]amino]methyl]-4-(trifluoromethyl)phenyl]ethyl-methylamino]pentanoic acid
• PubChem CID: 143539031
• Molecular Formula: C27H32F9N5O2
• Molecular Weight: 629.57 g/mol
• Exact Mass: 629.24
• IUPAC Name: 5-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[(E)-N'-(methylamino)carbamimidoyl]amino]methyl]-4-(trifluoromethyl)phenyl]ethyl-methylamino]pentanoic acid
• SMILES: CN/N=C(\N)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1C(C)N(C)CCCCC(=O)O
• InChI: InChI=1S/C27H32F9N5O2/c1-16(40(3)9-5-4-6-23(42)43)22-8-7-19(25(28,29)30)12-18(22)15-41(24(37)39-38-2)14-17-10-20(26(31,32)33)13-21(11-17)27(34,35)36/h7-8,10-13,16,38H,4-6,9,14-15H2,1-3H3,(H2,37,39)(H,42,43)
• InChIKey: SJVMGBXMOQAJDH-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 94.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	629.57
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

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'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[(E)-N'-(methylamino)carbamimidoyl]amino]methyl]-4-(trifluoromethyl)phenyl]ethyl-methylamino]pentanoic acid?

The IUPAC name of 5-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[(E)-N'-(methylamino)carbamimidoyl]amino]methyl]-4-(trifluoromethyl)phenyl]ethyl-methylamino]pentanoic acid (CID 143539031) is 5-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[(E)-N'-(methylamino)carbamimidoyl]amino]methyl]-4-(trifluoromethyl)phenyl]ethyl-methylamino]pentanoic acid.

What is the SMILES notation for 5-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[(E)-N'-(methylamino)carbamimidoyl]amino]methyl]-4-(trifluoromethyl)phenyl]ethyl-methylamino]pentanoic acid?

The canonical SMILES for 5-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[(E)-N'-(methylamino)carbamimidoyl]amino]methyl]-4-(trifluoromethyl)phenyl]ethyl-methylamino]pentanoic acid is CN/N=C(\N)N(Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1)Cc1cc(C(F)(F)F)ccc1C(C)N(C)CCCCC(=O)O.

What is the InChIKey of 5-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[(E)-N'-(methylamino)carbamimidoyl]amino]methyl]-4-(trifluoromethyl)phenyl]ethyl-methylamino]pentanoic acid?

The InChIKey is SJVMGBXMOQAJDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F9N5O2/c1-16(40(3)9-5-4-6-23(42)43)22-8-7-19(25(28,29)30)12-18(22)15-41(24(37)39-38-2)14-17-10-20(26(31,32)33)13-21(11-17)27(34,35)36/h7-8,10-13,16,38H,4-6,9,14-15H2,1-3H3,(H2,37,39)(H,42,43).

What are the key properties of 5-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[(E)-N'-(methylamino)carbamimidoyl]amino]methyl]-4-(trifluoromethyl)phenyl]ethyl-methylamino]pentanoic acid?

5-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[(E)-N'-(methylamino)carbamimidoyl]amino]methyl]-4-(trifluoromethyl)phenyl]ethyl-methylamino]pentanoic acid has a molecular weight of 629.57 g/mol, XLogP of 6.44, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[1-[2-[[[3,5-bis(trifluoromethyl)phenyl]methyl-[(E)-N'-(methylamino)carbamimidoyl]amino]methyl]-4-(trifluoromethyl)phenyl]ethyl-methylamino]pentanoic acid is sourced from PubChem (CID 143539031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).