[4-[3-[carbamimidoyl(methyl)amino]propanoylamino]butyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate

C29H34F3N4O3P — CID 140797884

IUPAC[4-[3-[carbamimidoyl(methyl)amino]propanoylamino]butyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate
SMILES[H]/N=C(\N)N(C)CCC(=O)NCCCCP(OC(=O)C(F)(F)F)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H34F3N4O3P/c1-36(28(33)34)21-19-26(37)35-20-11-12-22-40(23-13-5-2-6-14-23,24-15-7-3-8-16-24,25-17-9-4-10-18-25)39-27(38)29(30,31)32/h2-10,13-18H,11-12,19-22H2,1H3,(H3,33,34)(H,35,37)
InChIKeyJITBKIGFOKULJT-UHFFFAOYSA-N
MW574.58 g/mol
LogP3.65
Rot. Bonds12

About [4-[3-[carbamimidoyl(methyl)amino]propanoylamino]butyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate

[4-[3-[carbamimidoyl(methyl)amino]propanoylamino]butyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate (PubChem CID 140797884) has the molecular formula C29H34F3N4O3P and a molecular weight of 574.58 g/mol. Its IUPAC name is [4-[3-[carbamimidoyl(methyl)amino]propanoylamino]butyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[3-[carbamimidoyl(methyl)amino]propanoylamino]butyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate
PubChem CID140797884
Molecular FormulaC29H34F3N4O3P
Molecular Weight574.58 g/mol
Exact Mass574.23
IUPAC Name[4-[3-[carbamimidoyl(methyl)amino]propanoylamino]butyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate
SMILES[H]/N=C(\N)N(C)CCC(=O)NCCCCP(OC(=O)C(F)(F)F)(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C29H34F3N4O3P/c1-36(28(33)34)21-19-26(37)35-20-11-12-22-40(23-13-5-2-6-14-23,24-15-7-3-8-16-24,25-17-9-4-10-18-25)39-27(38)29(30,31)32/h2-10,13-18H,11-12,19-22H2,1H3,(H3,33,34)(H,35,37)
InChIKeyJITBKIGFOKULJT-UHFFFAOYSA-N
XLogP3.65
TPSA108.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.58
LogP ≤ 53.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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': 'phosphor', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[3-[carbamimidoyl(methyl)amino]propanoylamino]butyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[3-[carbamimidoyl(methyl)amino]propanoylamino]butyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate (CID 140797884) is [4-[3-[carbamimidoyl(methyl)amino]propanoylamino]butyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[3-[carbamimidoyl(methyl)amino]propanoylamino]butyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[3-[carbamimidoyl(methyl)amino]propanoylamino]butyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate is [H]/N=C(\N)N(C)CCC(=O)NCCCCP(OC(=O)C(F)(F)F)(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of [4-[3-[carbamimidoyl(methyl)amino]propanoylamino]butyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate?
The InChIKey is JITBKIGFOKULJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34F3N4O3P/c1-36(28(33)34)21-19-26(37)35-20-11-12-22-40(23-13-5-2-6-14-23,24-15-7-3-8-16-24,25-17-9-4-10-18-25)39-27(38)29(30,31)32/h2-10,13-18H,11-12,19-22H2,1H3,(H3,33,34)(H,35,37).
What are the key properties of [4-[3-[carbamimidoyl(methyl)amino]propanoylamino]butyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate?
[4-[3-[carbamimidoyl(methyl)amino]propanoylamino]butyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate has a molecular weight of 574.58 g/mol, XLogP of 3.65, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[carbamimidoyl(methyl)amino]propanoylamino]butyl-triphenyl-λ5-phosphanyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 140797884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).