3-[4-carbamimidoyl-2-[2-[[4-(2-pyridin-4-ylethyl)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)

C30H28F6N4O9 — CID 87592955

IUPAC3-[4-carbamimidoyl-2-[2-[[4-(2-pyridin-4-ylethyl)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CC(=O)C(=O)O)c(OCCNC(=O)c2ccc(CCc3ccncc3)cc2)c1
InChIInChI=1S/C26H26N4O5.2C2HF3O2/c27-24(28)21-8-7-20(15-22(31)26(33)34)23(16-21)35-14-13-30-25(32)19-5-3-17(4-6-19)1-2-18-9-11-29-12-10-18;2*3-2(4,5)1(6)7/h3-12,16H,1-2,13-15H2,(H3,27,28)(H,30,32)(H,33,34);2*(H,6,7)
InChIKeyOIWOONUUCHUOPQ-UHFFFAOYSA-N
MW702.56 g/mol
LogP3.42
Rot. Bonds12

About 3-[4-carbamimidoyl-2-[2-[[4-(2-pyridin-4-ylethyl)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)

3-[4-carbamimidoyl-2-[2-[[4-(2-pyridin-4-ylethyl)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87592955) has the molecular formula C30H28F6N4O9 and a molecular weight of 702.56 g/mol. Its IUPAC name is 3-[4-carbamimidoyl-2-[2-[[4-(2-pyridin-4-ylethyl)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name3-[4-carbamimidoyl-2-[2-[[4-(2-pyridin-4-ylethyl)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID87592955
Molecular FormulaC30H28F6N4O9
Molecular Weight702.56 g/mol
Exact Mass702.18
IUPAC Name3-[4-carbamimidoyl-2-[2-[[4-(2-pyridin-4-ylethyl)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)
SMILESO=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CC(=O)C(=O)O)c(OCCNC(=O)c2ccc(CCc3ccncc3)cc2)c1
InChIInChI=1S/C26H26N4O5.2C2HF3O2/c27-24(28)21-8-7-20(15-22(31)26(33)34)23(16-21)35-14-13-30-25(32)19-5-3-17(4-6-19)1-2-18-9-11-29-12-10-18;2*3-2(4,5)1(6)7/h3-12,16H,1-2,13-15H2,(H3,27,28)(H,30,32)(H,33,34);2*(H,6,7)
InChIKeyOIWOONUUCHUOPQ-UHFFFAOYSA-N
XLogP3.42
TPSA230.06 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.56
LogP ≤ 53.42
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-carbamimidoyl-2-[2-[[4-(2-pyridin-4-ylethyl)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 3-[4-carbamimidoyl-2-[2-[[4-(2-pyridin-4-ylethyl)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid) (CID 87592955) is 3-[4-carbamimidoyl-2-[2-[[4-(2-pyridin-4-ylethyl)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 3-[4-carbamimidoyl-2-[2-[[4-(2-pyridin-4-ylethyl)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 3-[4-carbamimidoyl-2-[2-[[4-(2-pyridin-4-ylethyl)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid) is O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.[H]/N=C(\N)c1ccc(CC(=O)C(=O)O)c(OCCNC(=O)c2ccc(CCc3ccncc3)cc2)c1.
What is the InChIKey of 3-[4-carbamimidoyl-2-[2-[[4-(2-pyridin-4-ylethyl)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is OIWOONUUCHUOPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O5.2C2HF3O2/c27-24(28)21-8-7-20(15-22(31)26(33)34)23(16-21)35-14-13-30-25(32)19-5-3-17(4-6-19)1-2-18-9-11-29-12-10-18;2*3-2(4,5)1(6)7/h3-12,16H,1-2,13-15H2,(H3,27,28)(H,30,32)(H,33,34);2*(H,6,7).
What are the key properties of 3-[4-carbamimidoyl-2-[2-[[4-(2-pyridin-4-ylethyl)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)?
3-[4-carbamimidoyl-2-[2-[[4-(2-pyridin-4-ylethyl)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 702.56 g/mol, XLogP of 3.42, 12 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-carbamimidoyl-2-[2-[[4-(2-pyridin-4-ylethyl)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87592955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).