(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(1-pyridin-4-ylpiperidine-3-carbonyl)amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid)

C30H33F6N5O11 — CID 87714186

IUPAC(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(1-pyridin-4-ylpiperidine-3-carbonyl)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)C2CCCN(c3ccncc3)C2)c1
InChIInChI=1S/C26H31N5O7.2C2HF3O2/c27-24(28)17-4-3-16(12-21(32)26(36)37)22(13-17)38-15-19(5-6-23(33)34)30-25(35)18-2-1-11-31(14-18)20-7-9-29-10-8-20;2*3-2(4,5)1(6)7/h3-4,7-10,13,18-19H,1-2,5-6,11-12,14-15H2,(H3,27,28)(H,30,35)(H,33,34)(H,36,37);2*(H,6,7)/t18?,19-;;/m1../s1
InChIKeyASNPDKTWRMFJGF-SAEWQGDDSA-N
MW753.61 g/mol
LogP2.47
Rot. Bonds13

About (4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(1-pyridin-4-ylpiperidine-3-carbonyl)amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid)

(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(1-pyridin-4-ylpiperidine-3-carbonyl)amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 87714186) has the molecular formula C30H33F6N5O11 and a molecular weight of 753.61 g/mol. Its IUPAC name is (4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(1-pyridin-4-ylpiperidine-3-carbonyl)amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(1-pyridin-4-ylpiperidine-3-carbonyl)amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID87714186
Molecular FormulaC30H33F6N5O11
Molecular Weight753.61 g/mol
Exact Mass753.21
IUPAC Name(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(1-pyridin-4-ylpiperidine-3-carbonyl)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)C2CCCN(c3ccncc3)C2)c1
InChIInChI=1S/C26H31N5O7.2C2HF3O2/c27-24(28)17-4-3-16(12-21(32)26(36)37)22(13-17)38-15-19(5-6-23(33)34)30-25(35)18-2-1-11-31(14-18)20-7-9-29-10-8-20;2*3-2(4,5)1(6)7/h3-4,7-10,13,18-19H,1-2,5-6,11-12,14-15H2,(H3,27,28)(H,30,35)(H,33,34)(H,36,37);2*(H,6,7)/t18?,19-;;/m1../s1
InChIKeyASNPDKTWRMFJGF-SAEWQGDDSA-N
XLogP2.47
TPSA270.60 Ų
H-Bond Donors7
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.61
LogP ≤ 52.47
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1010

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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Related Compounds

CID 9807686
CID 9807686
CID 10961420
CID 10961420
CID 10951324
CID 10951324
CID 12146353
CID 12146353
CID 22645222
CID 22645222
CID 87591288
CID 87591288
CID 87592955
CID 87592955
CID 87593902
CID 87593902
CID 87603842
CID 87603842
CID 87713576
CID 87713576
CID 87713893
CID 87713893
CID 88010389
CID 88010389

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(1-pyridin-4-ylpiperidine-3-carbonyl)amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of (4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(1-pyridin-4-ylpiperidine-3-carbonyl)amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid) (CID 87714186) is (4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(1-pyridin-4-ylpiperidine-3-carbonyl)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-[(1-pyridin-4-ylpiperidine-3-carbonyl)amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for (4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(1-pyridin-4-ylpiperidine-3-carbonyl)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)C2CCCN(c3ccncc3)C2)c1.
What is the InChIKey of (4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(1-pyridin-4-ylpiperidine-3-carbonyl)amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is ASNPDKTWRMFJGF-SAEWQGDDSA-N. The full InChI is InChI=1S/C26H31N5O7.2C2HF3O2/c27-24(28)17-4-3-16(12-21(32)26(36)37)22(13-17)38-15-19(5-6-23(33)34)30-25(35)18-2-1-11-31(14-18)20-7-9-29-10-8-20;2*3-2(4,5)1(6)7/h3-4,7-10,13,18-19H,1-2,5-6,11-12,14-15H2,(H3,27,28)(H,30,35)(H,33,34)(H,36,37);2*(H,6,7)/t18?,19-;;/m1../s1.
What are the key properties of (4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(1-pyridin-4-ylpiperidine-3-carbonyl)amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid)?
(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(1-pyridin-4-ylpiperidine-3-carbonyl)amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 753.61 g/mol, XLogP of 2.47, 13 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(1-pyridin-4-ylpiperidine-3-carbonyl)amino]pentanoic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 87714186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).