(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[4-(diaminomethylideneamino)benzoyl]amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-pyridin-4-ylbenzoyl)amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(1-pyridin-4-ylpiperidine-3-carbonyl)amino]pentanoic acid;3-[4-carbamimidoyl-2-[2-[[2-cyclopentyloxy-4-(diaminomethylideneamino)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;fluoroform;formic acid;tetrakis(2,2,2-trifluoroacetic acid)

C117H129F24N21O43 — CID 158164863

About (4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[4-(diaminomethylideneamino)benzoyl]amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-pyridin-4-ylbenzoyl)amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(1-pyridin-4-ylpiperidine-3-carbonyl)amino]pentanoic acid;3-[4-carbamimidoyl-2-[2-[[2-cyclopentyloxy-4-(diaminomethylideneamino)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;fluoroform;formic acid;tetrakis(2,2,2-trifluoroacetic acid)

(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[4-(diaminomethylideneamino)benzoyl]amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-pyridin-4-ylbenzoyl)amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(1-pyridin-4-ylpiperidine-3-carbonyl)amino]pentanoic acid;3-[4-carbamimidoyl-2-[2-[[2-cyclopentyloxy-4-(diaminomethylideneamino)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;fluoroform;formic acid;tetrakis(2,2,2-trifluoroacetic acid) (PubChem CID 158164863) has the molecular formula C117H129F24N21O43 and a molecular weight of 2973.37 g/mol. Its IUPAC name is (4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[4-(diaminomethylideneamino)benzoyl]amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-pyridin-4-ylbenzoyl)amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(1-pyridin-4-ylpiperidine-3-carbonyl)amino]pentanoic acid;3-[4-carbamimidoyl-2-[2-[[2-cyclopentyloxy-4-(diaminomethylideneamino)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic 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-[[4-(diaminomethylideneamino)benzoyl]amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-pyridin-4-ylbenzoyl)amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(1-pyridin-4-ylpiperidine-3-carbonyl)amino]pentanoic acid;3-[4-carbamimidoyl-2-[2-[[2-cyclopentyloxy-4-(diaminomethylideneamino)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;fluoroform;formic acid;tetrakis(2,2,2-trifluoroacetic acid)
• PubChem CID: 158164863
• Molecular Formula: C117H129F24N21O43
• Molecular Weight: 2973.37 g/mol
• Exact Mass: 2971.82
• IUPAC Name: (4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[4-(diaminomethylideneamino)benzoyl]amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-pyridin-4-ylbenzoyl)amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(1-pyridin-4-ylpiperidine-3-carbonyl)amino]pentanoic acid;3-[4-carbamimidoyl-2-[2-[[2-cyclopentyloxy-4-(diaminomethylideneamino)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;fluoroform;formic acid;tetrakis(2,2,2-trifluoroacetic acid)
• SMILES: 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=CO.O=CO.O=CO.O=CO.[H]/N=C(\N)c1ccc(CC(=O)C(=O)O)c(OCCNC(=O)c2ccc(N=C(N)N)cc2OC2CCCC2)c1.[H]/N=C(\N)c1ccc(CC(=O)C(=O)O)c(OC[C@@H](CCC(=O)O)NC(=O)C2CCCN(c3ccncc3)C2)c1.[H]/N=C(\N)c1ccc(CC(=O)C(=O)O)c(OC[C@@H](CCC(=O)O)NC(=O)c2ccc(N=C(N)N)cc2)c1.[H]/N=C(\N)c1ccc(CC(=O)C(=O)O)c(OC[C@@H](CCC(=O)O)NC(=O)c2cccc(-c3ccncc3)c2)c1
• InChI: InChI=1S/C27H26N4O7.C26H31N5O7.C25H30N6O6.C23H26N6O7.4C2HF3O2.4CHF3.4CH2O2/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;27-24(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;26-22(27)15-6-5-14(11-19(32)24(34)35)20(12-15)36-10-9-30-23(33)18-8-7-16(31-25(28)29)13-21(18)37-17-3-1-2-4-17;24-20(25)14-2-1-13(9-17(30)22(34)35)18(10-14)36-11-16(7-8-19(31)32)28-21(33)12-3-5-15(6-4-12)29-23(26)27;4*3-2(4,5)1(6)7;4*2-1(3)4;4*2-1-3/h1-5,8-12,14,21H,6-7,13,15H2,(H3,28,29)(H,31,35)(H,33,34)(H,36,37);3-4,7-10,13,18-19H,1-2,5-6,11-12,14-15H2,(H3,27,28)(H,30,35)(H,33,34)(H,36,37);5-8,12-13,17H,1-4,9-11H2,(H3,26,27)(H,30,33)(H,34,35)(H4,28,29,31);1-6,10,16H,7-9,11H2,(H3,24,25)(H,28,33)(H,31,32)(H,34,35)(H4,26,27,29);4*(H,6,7);4*1H;4*1H,(H,2,3)/t21-;18?,19-;;16-;;;;;;;;;;;;/m11.1............/s1
• InChIKey: YYAMGKPWDMLCMZ-ISAJEXEISA-N
• XLogP: 10.84
• TPSA: 1147.63 Ų
• H-Bond Donors: 31
• H-Bond Acceptors: 37
• Rotatable Bonds: 51
• Heavy Atoms: 205
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2973.37
LogP ≤ 5	10.84
H-Bond Donors ≤ 5	31
H-Bond Acceptors ≤ 10	37

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 (4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[4-(diaminomethylideneamino)benzoyl]amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-pyridin-4-ylbenzoyl)amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(1-pyridin-4-ylpiperidine-3-carbonyl)amino]pentanoic acid;3-[4-carbamimidoyl-2-[2-[[2-cyclopentyloxy-4-(diaminomethylideneamino)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic 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-[[4-(diaminomethylideneamino)benzoyl]amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-pyridin-4-ylbenzoyl)amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(1-pyridin-4-ylpiperidine-3-carbonyl)amino]pentanoic acid;3-[4-carbamimidoyl-2-[2-[[2-cyclopentyloxy-4-(diaminomethylideneamino)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;fluoroform;formic acid;tetrakis(2,2,2-trifluoroacetic acid) (CID 158164863) is (4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[4-(diaminomethylideneamino)benzoyl]amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-pyridin-4-ylbenzoyl)amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(1-pyridin-4-ylpiperidine-3-carbonyl)amino]pentanoic acid;3-[4-carbamimidoyl-2-[2-[[2-cyclopentyloxy-4-(diaminomethylideneamino)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic 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-[[4-(diaminomethylideneamino)benzoyl]amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-pyridin-4-ylbenzoyl)amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(1-pyridin-4-ylpiperidine-3-carbonyl)amino]pentanoic acid;3-[4-carbamimidoyl-2-[2-[[2-cyclopentyloxy-4-(diaminomethylideneamino)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic 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-[[4-(diaminomethylideneamino)benzoyl]amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-pyridin-4-ylbenzoyl)amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(1-pyridin-4-ylpiperidine-3-carbonyl)amino]pentanoic acid;3-[4-carbamimidoyl-2-[2-[[2-cyclopentyloxy-4-(diaminomethylideneamino)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;fluoroform;formic acid;tetrakis(2,2,2-trifluoroacetic acid) is 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=CO.O=CO.O=CO.O=CO.[H]/N=C(\N)c1ccc(CC(=O)C(=O)O)c(OCCNC(=O)c2ccc(N=C(N)N)cc2OC2CCCC2)c1.[H]/N=C(\N)c1ccc(CC(=O)C(=O)O)c(OC[C@@H](CCC(=O)O)NC(=O)C2CCCN(c3ccncc3)C2)c1.[H]/N=C(\N)c1ccc(CC(=O)C(=O)O)c(OC[C@@H](CCC(=O)O)NC(=O)c2ccc(N=C(N)N)cc2)c1.[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-[[4-(diaminomethylideneamino)benzoyl]amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-pyridin-4-ylbenzoyl)amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(1-pyridin-4-ylpiperidine-3-carbonyl)amino]pentanoic acid;3-[4-carbamimidoyl-2-[2-[[2-cyclopentyloxy-4-(diaminomethylideneamino)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;fluoroform;formic acid;tetrakis(2,2,2-trifluoroacetic acid)?

The InChIKey is YYAMGKPWDMLCMZ-ISAJEXEISA-N. The full InChI is InChI=1S/C27H26N4O7.C26H31N5O7.C25H30N6O6.C23H26N6O7.4C2HF3O2.4CHF3.4CH2O2/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;27-24(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;26-22(27)15-6-5-14(11-19(32)24(34)35)20(12-15)36-10-9-30-23(33)18-8-7-16(31-25(28)29)13-21(18)37-17-3-1-2-4-17;24-20(25)14-2-1-13(9-17(30)22(34)35)18(10-14)36-11-16(7-8-19(31)32)28-21(33)12-3-5-15(6-4-12)29-23(26)27;4*3-2(4,5)1(6)7;4*2-1(3)4;4*2-1-3/h1-5,8-12,14,21H,6-7,13,15H2,(H3,28,29)(H,31,35)(H,33,34)(H,36,37);3-4,7-10,13,18-19H,1-2,5-6,11-12,14-15H2,(H3,27,28)(H,30,35)(H,33,34)(H,36,37);5-8,12-13,17H,1-4,9-11H2,(H3,26,27)(H,30,33)(H,34,35)(H4,28,29,31);1-6,10,16H,7-9,11H2,(H3,24,25)(H,28,33)(H,31,32)(H,34,35)(H4,26,27,29);4*(H,6,7);4*1H;4*1H,(H,2,3)/t21-;18?,19-;;16-;;;;;;;;;;;;/m11.1............/s1.

What are the key properties of (4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[4-(diaminomethylideneamino)benzoyl]amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-pyridin-4-ylbenzoyl)amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(1-pyridin-4-ylpiperidine-3-carbonyl)amino]pentanoic acid;3-[4-carbamimidoyl-2-[2-[[2-cyclopentyloxy-4-(diaminomethylideneamino)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;fluoroform;formic acid;tetrakis(2,2,2-trifluoroacetic acid)?

(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[4-(diaminomethylideneamino)benzoyl]amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-pyridin-4-ylbenzoyl)amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(1-pyridin-4-ylpiperidine-3-carbonyl)amino]pentanoic acid;3-[4-carbamimidoyl-2-[2-[[2-cyclopentyloxy-4-(diaminomethylideneamino)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;fluoroform;formic acid;tetrakis(2,2,2-trifluoroacetic acid) has a molecular weight of 2973.37 g/mol, XLogP of 10.84, 51 rotatable bonds, 31 hydrogen bond donors, and 37 hydrogen bond acceptors.

Where does this data come from?

All data for (4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[[4-(diaminomethylideneamino)benzoyl]amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(3-pyridin-4-ylbenzoyl)amino]pentanoic acid;(4R)-5-[5-carbamimidoyl-2-(2-carboxy-2-oxoethyl)phenoxy]-4-[(1-pyridin-4-ylpiperidine-3-carbonyl)amino]pentanoic acid;3-[4-carbamimidoyl-2-[2-[[2-cyclopentyloxy-4-(diaminomethylideneamino)benzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;fluoroform;formic acid;tetrakis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 158164863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).