(2R)-2-[(4-carbamimidoylbenzoyl)amino]-5-(3-carbamimidoylphenoxy)pentanoic acid;(3R)-4-(3-carbamimidoylphenoxy)-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid;3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]-2-oxopropanoic acid;3-[4-carbamimidoyl-2-[2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;ethyl (2R)-2-[(4-carbamimidoylbenzoyl)amino]-5-(3-carbamimidoylphenoxy)pentanoate;fluoroform;formic acid;methane;pentakis(2,2,2-trifluoroacetic acid)

C134H167F27N24O41 — CID 157119693

About (2R)-2-[(4-carbamimidoylbenzoyl)amino]-5-(3-carbamimidoylphenoxy)pentanoic acid;(3R)-4-(3-carbamimidoylphenoxy)-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid;3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]-2-oxopropanoic acid;3-[4-carbamimidoyl-2-[2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;ethyl (2R)-2-[(4-carbamimidoylbenzoyl)amino]-5-(3-carbamimidoylphenoxy)pentanoate;fluoroform;formic acid;methane;pentakis(2,2,2-trifluoroacetic acid)

(2R)-2-[(4-carbamimidoylbenzoyl)amino]-5-(3-carbamimidoylphenoxy)pentanoic acid;(3R)-4-(3-carbamimidoylphenoxy)-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid;3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]-2-oxopropanoic acid;3-[4-carbamimidoyl-2-[2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;ethyl (2R)-2-[(4-carbamimidoylbenzoyl)amino]-5-(3-carbamimidoylphenoxy)pentanoate;fluoroform;formic acid;methane;pentakis(2,2,2-trifluoroacetic acid) (PubChem CID 157119693) has the molecular formula C134H167F27N24O41 and a molecular weight of 3282.88 g/mol. Its IUPAC name is (2R)-2-[(4-carbamimidoylbenzoyl)amino]-5-(3-carbamimidoylphenoxy)pentanoic acid;(3R)-4-(3-carbamimidoylphenoxy)-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid;3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]-2-oxopropanoic acid;3-[4-carbamimidoyl-2-[2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;ethyl (2R)-2-[(4-carbamimidoylbenzoyl)amino]-5-(3-carbamimidoylphenoxy)pentanoate;fluoroform;formic acid;methane;pentakis(2,2,2-trifluoroacetic acid).

Molecular Properties

• Compound Name: (2R)-2-[(4-carbamimidoylbenzoyl)amino]-5-(3-carbamimidoylphenoxy)pentanoic acid;(3R)-4-(3-carbamimidoylphenoxy)-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid;3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]-2-oxopropanoic acid;3-[4-carbamimidoyl-2-[2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;ethyl (2R)-2-[(4-carbamimidoylbenzoyl)amino]-5-(3-carbamimidoylphenoxy)pentanoate;fluoroform;formic acid;methane;pentakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 157119693
• Molecular Formula: C134H167F27N24O41
• Molecular Weight: 3282.88 g/mol
• Exact Mass: 3281.13
• IUPAC Name: (2R)-2-[(4-carbamimidoylbenzoyl)amino]-5-(3-carbamimidoylphenoxy)pentanoic acid;(3R)-4-(3-carbamimidoylphenoxy)-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid;3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]-2-oxopropanoic acid;3-[4-carbamimidoyl-2-[2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;ethyl (2R)-2-[(4-carbamimidoylbenzoyl)amino]-5-(3-carbamimidoylphenoxy)pentanoate;fluoroform;formic acid;methane;pentakis(2,2,2-trifluoroacetic acid)
• SMILES: C.C.C.C.C.FC(F)F.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=C(O)C(F)(F)F.O=CO.O=CO.O=CO.O=CO.[H]/N=C(\N)c1ccc(C(=O)N[C@H](CCCOc2cccc(/C(N)=N/[H])c2)C(=O)O)cc1.[H]/N=C(\N)c1ccc(C(=O)N[C@H](CCCOc2cccc(/C(N)=N/[H])c2)C(=O)OCC)cc1.[H]/N=C(\N)c1ccc(CC(=O)C(=O)O)c(OCCNC(=O)C2CCN(c3ccncc3)CC2)c1.[H]/N=C(\N)c1ccc(CC(=O)C(=O)O)c(OCCNC(=O)c2ccc(C(=O)N3CCCC3)cc2)c1.[H]/N=C(\N)c1cccc(OC[C@@H](CC(=O)O)NC(=O)C2CCN(c3ccncc3)CC2)c1
• InChI: InChI=1S/C24H26N4O6.C23H27N5O5.2C22H27N5O4.C20H23N5O4.5C2HF3O2.4CHF3.4CH2O2.5CH4/c25-21(26)18-8-7-17(13-19(29)24(32)33)20(14-18)34-12-9-27-22(30)15-3-5-16(6-4-15)23(31)28-10-1-2-11-28;24-21(25)17-2-1-16(13-19(29)23(31)32)20(14-17)33-12-9-27-22(30)15-5-10-28(11-6-15)18-3-7-26-8-4-18;23-21(24)16-2-1-3-19(12-16)31-14-17(13-20(28)29)26-22(30)15-6-10-27(11-7-15)18-4-8-25-9-5-18;1-2-30-22(29)18(27-21(28)15-10-8-14(9-11-15)19(23)24)7-4-12-31-17-6-3-5-16(13-17)20(25)26;21-17(22)12-6-8-13(9-7-12)19(26)25-16(20(27)28)5-2-10-29-15-4-1-3-14(11-15)18(23)24;5*3-2(4,5)1(6)7;4*2-1(3)4;4*2-1-3;;;;;/h3-8,14H,1-2,9-13H2,(H3,25,26)(H,27,30)(H,32,33);1-4,7-8,14-15H,5-6,9-13H2,(H3,24,25)(H,27,30)(H,31,32);1-5,8-9,12,15,17H,6-7,10-11,13-14H2,(H3,23,24)(H,26,30)(H,28,29);3,5-6,8-11,13,18H,2,4,7,12H2,1H3,(H3,23,24)(H3,25,26)(H,27,28);1,3-4,6-9,11,16H,2,5,10H2,(H3,21,22)(H3,23,24)(H,25,26)(H,27,28);5*(H,6,7);4*1H;4*1H,(H,2,3);5*1H4/t;;17-;18-;16-;;;;;;;;;;;;;;;;;;/m..111................../s1
• InChIKey: OAEYBYYZHZRNNT-QRAYAICPSA-N
• XLogP: 16.74
• TPSA: 1138.65 Ų
• H-Bond Donors: 32
• H-Bond Acceptors: 39
• Rotatable Bonds: 50
• Heavy Atoms: 226
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3282.88
LogP ≤ 5	16.74
H-Bond Donors ≤ 5	32
H-Bond Acceptors ≤ 10	39

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-carbamimidoylbenzoyl)amino]-5-(3-carbamimidoylphenoxy)pentanoic acid;(3R)-4-(3-carbamimidoylphenoxy)-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid;3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]-2-oxopropanoic acid;3-[4-carbamimidoyl-2-[2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;ethyl (2R)-2-[(4-carbamimidoylbenzoyl)amino]-5-(3-carbamimidoylphenoxy)pentanoate;fluoroform;formic acid;methane;pentakis(2,2,2-trifluoroacetic acid)?

The IUPAC name of (2R)-2-[(4-carbamimidoylbenzoyl)amino]-5-(3-carbamimidoylphenoxy)pentanoic acid;(3R)-4-(3-carbamimidoylphenoxy)-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid;3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]-2-oxopropanoic acid;3-[4-carbamimidoyl-2-[2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;ethyl (2R)-2-[(4-carbamimidoylbenzoyl)amino]-5-(3-carbamimidoylphenoxy)pentanoate;fluoroform;formic acid;methane;pentakis(2,2,2-trifluoroacetic acid) (CID 157119693) is (2R)-2-[(4-carbamimidoylbenzoyl)amino]-5-(3-carbamimidoylphenoxy)pentanoic acid;(3R)-4-(3-carbamimidoylphenoxy)-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid;3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]-2-oxopropanoic acid;3-[4-carbamimidoyl-2-[2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;ethyl (2R)-2-[(4-carbamimidoylbenzoyl)amino]-5-(3-carbamimidoylphenoxy)pentanoate;fluoroform;formic acid;methane;pentakis(2,2,2-trifluoroacetic acid).

What is the SMILES notation for (2R)-2-[(4-carbamimidoylbenzoyl)amino]-5-(3-carbamimidoylphenoxy)pentanoic acid;(3R)-4-(3-carbamimidoylphenoxy)-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid;3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]-2-oxopropanoic acid;3-[4-carbamimidoyl-2-[2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;ethyl (2R)-2-[(4-carbamimidoylbenzoyl)amino]-5-(3-carbamimidoylphenoxy)pentanoate;fluoroform;formic acid;methane;pentakis(2,2,2-trifluoroacetic acid)?

The canonical SMILES for (2R)-2-[(4-carbamimidoylbenzoyl)amino]-5-(3-carbamimidoylphenoxy)pentanoic acid;(3R)-4-(3-carbamimidoylphenoxy)-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid;3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]-2-oxopropanoic acid;3-[4-carbamimidoyl-2-[2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;ethyl (2R)-2-[(4-carbamimidoylbenzoyl)amino]-5-(3-carbamimidoylphenoxy)pentanoate;fluoroform;formic acid;methane;pentakis(2,2,2-trifluoroacetic acid) is C.C.C.C.C.FC(F)F.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=C(O)C(F)(F)F.O=CO.O=CO.O=CO.O=CO.[H]/N=C(\N)c1ccc(C(=O)N[C@H](CCCOc2cccc(/C(N)=N/[H])c2)C(=O)O)cc1.[H]/N=C(\N)c1ccc(C(=O)N[C@H](CCCOc2cccc(/C(N)=N/[H])c2)C(=O)OCC)cc1.[H]/N=C(\N)c1ccc(CC(=O)C(=O)O)c(OCCNC(=O)C2CCN(c3ccncc3)CC2)c1.[H]/N=C(\N)c1ccc(CC(=O)C(=O)O)c(OCCNC(=O)c2ccc(C(=O)N3CCCC3)cc2)c1.[H]/N=C(\N)c1cccc(OC[C@@H](CC(=O)O)NC(=O)C2CCN(c3ccncc3)CC2)c1.

What is the InChIKey of (2R)-2-[(4-carbamimidoylbenzoyl)amino]-5-(3-carbamimidoylphenoxy)pentanoic acid;(3R)-4-(3-carbamimidoylphenoxy)-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid;3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]-2-oxopropanoic acid;3-[4-carbamimidoyl-2-[2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;ethyl (2R)-2-[(4-carbamimidoylbenzoyl)amino]-5-(3-carbamimidoylphenoxy)pentanoate;fluoroform;formic acid;methane;pentakis(2,2,2-trifluoroacetic acid)?

The InChIKey is OAEYBYYZHZRNNT-QRAYAICPSA-N. The full InChI is InChI=1S/C24H26N4O6.C23H27N5O5.2C22H27N5O4.C20H23N5O4.5C2HF3O2.4CHF3.4CH2O2.5CH4/c25-21(26)18-8-7-17(13-19(29)24(32)33)20(14-18)34-12-9-27-22(30)15-3-5-16(6-4-15)23(31)28-10-1-2-11-28;24-21(25)17-2-1-16(13-19(29)23(31)32)20(14-17)33-12-9-27-22(30)15-5-10-28(11-6-15)18-3-7-26-8-4-18;23-21(24)16-2-1-3-19(12-16)31-14-17(13-20(28)29)26-22(30)15-6-10-27(11-7-15)18-4-8-25-9-5-18;1-2-30-22(29)18(27-21(28)15-10-8-14(9-11-15)19(23)24)7-4-12-31-17-6-3-5-16(13-17)20(25)26;21-17(22)12-6-8-13(9-7-12)19(26)25-16(20(27)28)5-2-10-29-15-4-1-3-14(11-15)18(23)24;5*3-2(4,5)1(6)7;4*2-1(3)4;4*2-1-3;;;;;/h3-8,14H,1-2,9-13H2,(H3,25,26)(H,27,30)(H,32,33);1-4,7-8,14-15H,5-6,9-13H2,(H3,24,25)(H,27,30)(H,31,32);1-5,8-9,12,15,17H,6-7,10-11,13-14H2,(H3,23,24)(H,26,30)(H,28,29);3,5-6,8-11,13,18H,2,4,7,12H2,1H3,(H3,23,24)(H3,25,26)(H,27,28);1,3-4,6-9,11,16H,2,5,10H2,(H3,21,22)(H3,23,24)(H,25,26)(H,27,28);5*(H,6,7);4*1H;4*1H,(H,2,3);5*1H4/t;;17-;18-;16-;;;;;;;;;;;;;;;;;;/m..111................../s1.

What are the key properties of (2R)-2-[(4-carbamimidoylbenzoyl)amino]-5-(3-carbamimidoylphenoxy)pentanoic acid;(3R)-4-(3-carbamimidoylphenoxy)-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid;3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]-2-oxopropanoic acid;3-[4-carbamimidoyl-2-[2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;ethyl (2R)-2-[(4-carbamimidoylbenzoyl)amino]-5-(3-carbamimidoylphenoxy)pentanoate;fluoroform;formic acid;methane;pentakis(2,2,2-trifluoroacetic acid)?

(2R)-2-[(4-carbamimidoylbenzoyl)amino]-5-(3-carbamimidoylphenoxy)pentanoic acid;(3R)-4-(3-carbamimidoylphenoxy)-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid;3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]-2-oxopropanoic acid;3-[4-carbamimidoyl-2-[2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;ethyl (2R)-2-[(4-carbamimidoylbenzoyl)amino]-5-(3-carbamimidoylphenoxy)pentanoate;fluoroform;formic acid;methane;pentakis(2,2,2-trifluoroacetic acid) has a molecular weight of 3282.88 g/mol, XLogP of 16.74, 50 rotatable bonds, 32 hydrogen bond donors, and 39 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[(4-carbamimidoylbenzoyl)amino]-5-(3-carbamimidoylphenoxy)pentanoic acid;(3R)-4-(3-carbamimidoylphenoxy)-3-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]butanoic acid;3-[4-carbamimidoyl-2-[2-[(1-pyridin-4-ylpiperidine-4-carbonyl)amino]ethoxy]phenyl]-2-oxopropanoic acid;3-[4-carbamimidoyl-2-[2-[[4-(pyrrolidine-1-carbonyl)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;ethyl (2R)-2-[(4-carbamimidoylbenzoyl)amino]-5-(3-carbamimidoylphenoxy)pentanoate;fluoroform;formic acid;methane;pentakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 157119693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).