(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[3-[(3-carbamimidoylphenoxy)methyl]benzoyl]amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[3-[(4-carbamimidoylphenoxy)methyl]benzoyl]amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-phenylbenzoyl)amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-pyridin-3-ylbenzoyl)amino]pentanoic acid;fluoroform;formic acid;tetrakis(2,2,2-trifluoroacetic acid)

C129H128F21N17O44 — CID 159262193

About (4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[3-[(3-carbamimidoylphenoxy)methyl]benzoyl]amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[3-[(4-carbamimidoylphenoxy)methyl]benzoyl]amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-phenylbenzoyl)amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-pyridin-3-ylbenzoyl)amino]pentanoic acid;fluoroform;formic acid;tetrakis(2,2,2-trifluoroacetic acid)

(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[3-[(3-carbamimidoylphenoxy)methyl]benzoyl]amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[3-[(4-carbamimidoylphenoxy)methyl]benzoyl]amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-phenylbenzoyl)amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-pyridin-3-ylbenzoyl)amino]pentanoic acid;fluoroform;formic acid;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 159262193) has the molecular formula C129H128F21N17O44 and a molecular weight of 3019.48 g/mol. Its IUPAC name is (4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[3-[(3-carbamimidoylphenoxy)methyl]benzoyl]amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[3-[(4-carbamimidoylphenoxy)methyl]benzoyl]amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-phenylbenzoyl)amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-pyridin-3-ylbenzoyl)amino]pentanoic acid;fluoroform;formic acid;tetrakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[3-[(3-carbamimidoylphenoxy)methyl]benzoyl]amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[3-[(4-carbamimidoylphenoxy)methyl]benzoyl]amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-phenylbenzoyl)amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-pyridin-3-ylbenzoyl)amino]pentanoic acid;fluoroform;formic acid;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 159262193
• Molecular Formula: C129H128F21N17O44
• Molecular Weight: 3019.48 g/mol
• Exact Mass: 3017.80
• IUPAC Name: (4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[3-[(3-carbamimidoylphenoxy)methyl]benzoyl]amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[3-[(4-carbamimidoylphenoxy)methyl]benzoyl]amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-phenylbenzoyl)amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-pyridin-3-ylbenzoyl)amino]pentanoic acid;fluoroform;formic acid;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: FC(F)F.FC(F)F.FC(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=CO.O=CO.O=CO.[H]/N=C(\N)c1ccc(CC(=O)C(=O)O)c(OC[C@@H](CCC(=O)O)NC(=O)c2cccc(-c3ccccc3)c2)c1.[H]/N=C(\N)c1ccc(CC(=O)C(=O)O)c(OC[C@@H](CCC(=O)O)NC(=O)c2cccc(-c3cccnc3)c2)c1.[H]/N=C(\N)c1ccc(OCc2cccc(C(=O)N[C@H](CCC(=O)O)COc3cc(/C(N)=N/[H])ccc3CC(=O)C(=O)O)c2)cc1.[H]/N=C(\N)c1cccc(OCc2cccc(C(=O)N[C@H](CCC(=O)O)COc3cc(/C(N)=N/[H])ccc3CC(=O)C(=O)O)c2)c1
• InChI: InChI=1S/2C30H31N5O8.C28H27N3O7.C27H26N4O7.4C2HF3O2.3CHF3.3CH2O2/c31-27(32)19-4-2-6-23(12-19)42-15-17-3-1-5-21(11-17)29(39)35-22(9-10-26(37)38)16-43-25-14-20(28(33)34)8-7-18(25)13-24(36)30(40)41;31-27(32)18-6-9-23(10-7-18)42-15-17-2-1-3-21(12-17)29(39)35-22(8-11-26(37)38)16-43-25-14-20(28(33)34)5-4-19(25)13-24(36)30(40)41;29-26(30)20-10-9-19(14-23(32)28(36)37)24(15-20)38-16-22(11-12-25(33)34)31-27(35)21-8-4-7-18(13-21)17-5-2-1-3-6-17;28-25(29)18-7-6-17(12-22(32)27(36)37)23(13-18)38-15-21(8-9-24(33)34)31-26(35)19-4-1-3-16(11-19)20-5-2-10-30-14-20;4*3-2(4,5)1(6)7;3*2-1(3)4;3*2-1-3/h1-8,11-12,14,22H,9-10,13,15-16H2,(H3,31,32)(H3,33,34)(H,35,39)(H,37,38)(H,40,41);1-7,9-10,12,14,22H,8,11,13,15-16H2,(H3,31,32)(H3,33,34)(H,35,39)(H,37,38)(H,40,41);1-10,13,15,22H,11-12,14,16H2,(H3,29,30)(H,31,35)(H,33,34)(H,36,37);1-7,10-11,13-14,21H,8-9,12,15H2,(H3,28,29)(H,31,35)(H,33,34)(H,36,37);4*(H,6,7);3*1H;3*1H,(H,2,3)/t3*22-;21-;;;;;;;;;;/m1111........../s1
• InChIKey: FFOWBSOAYSRHMX-KZSLETTHSA-N
• XLogP: 14.46
• TPSA: 1111.67 Ų
• H-Bond Donors: 31
• H-Bond Acceptors: 36
• Rotatable Bonds: 58
• Heavy Atoms: 211
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3019.48
LogP ≤ 5	14.46
H-Bond Donors ≤ 5	31
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[3-[(3-carbamimidoylphenoxy)methyl]benzoyl]amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[3-[(4-carbamimidoylphenoxy)methyl]benzoyl]amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-phenylbenzoyl)amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-pyridin-3-ylbenzoyl)amino]pentanoic acid;fluoroform;formic acid;tetrakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[3-[(3-carbamimidoylphenoxy)methyl]benzoyl]amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[3-[(4-carbamimidoylphenoxy)methyl]benzoyl]amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-phenylbenzoyl)amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-pyridin-3-ylbenzoyl)amino]pentanoic acid;fluoroform;formic acid;tetrakis(2,2,2-trifluoroacetic acid) (CID 159262193) is (4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[3-[(3-carbamimidoylphenoxy)methyl]benzoyl]amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[3-[(4-carbamimidoylphenoxy)methyl]benzoyl]amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-phenylbenzoyl)amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-pyridin-3-ylbenzoyl)amino]pentanoic acid;fluoroform;formic acid;tetrakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[3-[(3-carbamimidoylphenoxy)methyl]benzoyl]amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[3-[(4-carbamimidoylphenoxy)methyl]benzoyl]amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-phenylbenzoyl)amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-pyridin-3-ylbenzoyl)amino]pentanoic acid;fluoroform;formic acid;tetrakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[3-[(3-carbamimidoylphenoxy)methyl]benzoyl]amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[3-[(4-carbamimidoylphenoxy)methyl]benzoyl]amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-phenylbenzoyl)amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-pyridin-3-ylbenzoyl)amino]pentanoic acid;fluoroform;formic acid;tetrakis(2,2,2-trifluoroacetic acid) is FC(F)F.FC(F)F.FC(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=CO.O=CO.O=CO.[H]/N=C(\N)c1ccc(CC(=O)C(=O)O)c(OC[C@@H](CCC(=O)O)NC(=O)c2cccc(-c3ccccc3)c2)c1.[H]/N=C(\N)c1ccc(CC(=O)C(=O)O)c(OC[C@@H](CCC(=O)O)NC(=O)c2cccc(-c3cccnc3)c2)c1.[H]/N=C(\N)c1ccc(OCc2cccc(C(=O)N[C@H](CCC(=O)O)COc3cc(/C(N)=N/[H])ccc3CC(=O)C(=O)O)c2)cc1.[H]/N=C(\N)c1cccc(OCc2cccc(C(=O)N[C@H](CCC(=O)O)COc3cc(/C(N)=N/[H])ccc3CC(=O)C(=O)O)c2)c1.

What is the InChIKey of (4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[3-[(3-carbamimidoylphenoxy)methyl]benzoyl]amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[3-[(4-carbamimidoylphenoxy)methyl]benzoyl]amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-phenylbenzoyl)amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-pyridin-3-ylbenzoyl)amino]pentanoic acid;fluoroform;formic acid;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is FFOWBSOAYSRHMX-KZSLETTHSA-N. The full InChI is InChI=1S/2C30H31N5O8.C28H27N3O7.C27H26N4O7.4C2HF3O2.3CHF3.3CH2O2/c31-27(32)19-4-2-6-23(12-19)42-15-17-3-1-5-21(11-17)29(39)35-22(9-10-26(37)38)16-43-25-14-20(28(33)34)8-7-18(25)13-24(36)30(40)41;31-27(32)18-6-9-23(10-7-18)42-15-17-2-1-3-21(12-17)29(39)35-22(8-11-26(37)38)16-43-25-14-20(28(33)34)5-4-19(25)13-24(36)30(40)41;29-26(30)20-10-9-19(14-23(32)28(36)37)24(15-20)38-16-22(11-12-25(33)34)31-27(35)21-8-4-7-18(13-21)17-5-2-1-3-6-17;28-25(29)18-7-6-17(12-22(32)27(36)37)23(13-18)38-15-21(8-9-24(33)34)31-26(35)19-4-1-3-16(11-19)20-5-2-10-30-14-20;4*3-2(4,5)1(6)7;3*2-1(3)4;3*2-1-3/h1-8,11-12,14,22H,9-10,13,15-16H2,(H3,31,32)(H3,33,34)(H,35,39)(H,37,38)(H,40,41);1-7,9-10,12,14,22H,8,11,13,15-16H2,(H3,31,32)(H3,33,34)(H,35,39)(H,37,38)(H,40,41);1-10,13,15,22H,11-12,14,16H2,(H3,29,30)(H,31,35)(H,33,34)(H,36,37);1-7,10-11,13-14,21H,8-9,12,15H2,(H3,28,29)(H,31,35)(H,33,34)(H,36,37);4*(H,6,7);3*1H;3*1H,(H,2,3)/t3*22-;21-;;;;;;;;;;/m1111........../s1.

What are the key properties of (4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[3-[(3-carbamimidoylphenoxy)methyl]benzoyl]amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[3-[(4-carbamimidoylphenoxy)methyl]benzoyl]amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-phenylbenzoyl)amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-pyridin-3-ylbenzoyl)amino]pentanoic acid;fluoroform;formic acid;tetrakis(2,2,2-trifluoroacetic acid)?

(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[3-[(3-carbamimidoylphenoxy)methyl]benzoyl]amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[3-[(4-carbamimidoylphenoxy)methyl]benzoyl]amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-phenylbenzoyl)amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-pyridin-3-ylbenzoyl)amino]pentanoic acid;fluoroform;formic acid;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 3019.48 g/mol, XLogP of 14.46, 58 rotatable bonds, 31 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[3-[(3-carbamimidoylphenoxy)methyl]benzoyl]amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[3-[(4-carbamimidoylphenoxy)methyl]benzoyl]amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-phenylbenzoyl)amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-pyridin-3-ylbenzoyl)amino]pentanoic acid;fluoroform;formic acid;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 159262193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).