(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-pyridin-4-ylbenzoyl)amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid)

C31H28F6N4O11 — CID 87713893

IUPAC(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-pyridin-4-ylbenzoyl)amino]pentanoic 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(OC[C@@H](CCC(=O)O)NC(=O)c2cccc(-c3ccncc3)c2)c1
InChIInChI=1S/C27H26N4O7.2C2HF3O2/c28-25(29)19-5-4-18(13-22(32)27(36)37)23(14-19)38-15-21(6-7-24(33)34)31-26(35)20-3-1-2-17(12-20)16-8-10-30-11-9-16;2*3-2(4,5)1(6)7/h1-5,8-12,14,21H,6-7,13,15H2,(H3,28,29)(H,31,35)(H,33,34)(H,36,37);2*(H,6,7)/t21-;;/m1../s1
InChIKeyXTDMYMWFLHHHCX-GHVWMZMZSA-N
MW746.57 g/mol
LogP3.54
Rot. Bonds13

About (4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-pyridin-4-ylbenzoyl)amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid)

(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-pyridin-4-ylbenzoyl)amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87713893) has the molecular formula C31H28F6N4O11 and a molecular weight of 746.57 g/mol. Its IUPAC name is (4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-pyridin-4-ylbenzoyl)amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-pyridin-4-ylbenzoyl)amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID87713893
Molecular FormulaC31H28F6N4O11
Molecular Weight746.57 g/mol
Exact Mass746.17
IUPAC Name(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-pyridin-4-ylbenzoyl)amino]pentanoic 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(OC[C@@H](CCC(=O)O)NC(=O)c2cccc(-c3ccncc3)c2)c1
InChIInChI=1S/C27H26N4O7.2C2HF3O2/c28-25(29)19-5-4-18(13-22(32)27(36)37)23(14-19)38-15-21(6-7-24(33)34)31-26(35)20-3-1-2-17(12-20)16-8-10-30-11-9-16;2*3-2(4,5)1(6)7/h1-5,8-12,14,21H,6-7,13,15H2,(H3,28,29)(H,31,35)(H,33,34)(H,36,37);2*(H,6,7)/t21-;;/m1../s1
InChIKeyXTDMYMWFLHHHCX-GHVWMZMZSA-N
XLogP3.54
TPSA267.36 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.57
LogP ≤ 53.54
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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 (4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-pyridin-4-ylbenzoyl)amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-pyridin-4-ylbenzoyl)amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid) (CID 87713893) is (4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-pyridin-4-ylbenzoyl)amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for (4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-pyridin-4-ylbenzoyl)amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-pyridin-4-ylbenzoyl)amino]pentanoic 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(OC[C@@H](CCC(=O)O)NC(=O)c2cccc(-c3ccncc3)c2)c1.
What is the InChIKey of (4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-pyridin-4-ylbenzoyl)amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is XTDMYMWFLHHHCX-GHVWMZMZSA-N. The full InChI is InChI=1S/C27H26N4O7.2C2HF3O2/c28-25(29)19-5-4-18(13-22(32)27(36)37)23(14-19)38-15-21(6-7-24(33)34)31-26(35)20-3-1-2-17(12-20)16-8-10-30-11-9-16;2*3-2(4,5)1(6)7/h1-5,8-12,14,21H,6-7,13,15H2,(H3,28,29)(H,31,35)(H,33,34)(H,36,37);2*(H,6,7)/t21-;;/m1../s1.
What are the key properties of (4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-pyridin-4-ylbenzoyl)amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid)?
(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-pyridin-4-ylbenzoyl)amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 746.57 g/mol, XLogP of 3.54, 13 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-pyridin-4-ylbenzoyl)amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87713893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).