3-[[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-[(2S)-1-[2-[2-[2-[2-[2-[[(2S)-2-[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-[(3-carboxyphenyl)methyl]amino]-3-carboxypropanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-carboxy-1-oxopropan-2-yl]amino]methyl]benzoic acid;2,2,2-trifluoroacetic acid
C68H73F3N10O24 — CID 155093766
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC3-[[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-[(2S)-1-[2-[2-[2-[2-[2-[[(2S)-2-[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-[(3-carboxyphenyl)methyl]amino]-3-carboxypropanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-carboxy-1-oxopropan-2-yl]amino]methyl]benzoic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.[H]/N=C(\N)Nc1ccc(C(=O)Oc2ccc(COC(=O)N(Cc3cccc(C(=O)O)c3)[C@@H](CC(=O)O)C(=O)NCCOCCOCCOCCOCCNC(=O)[C@H](CC(=O)O)N(Cc3cccc(C(=O)O)c3)C(=O)OCc3ccc(OC(=O)c4ccc(N/C(N)=N/[H])cc4)cc3)cc2)cc1
InChIInChI=1S/C66H72N10O22.C2HF3O2/c67-63(68)73-49-15-11-45(12-16-49)61(87)97-51-19-7-41(8-20-51)39-95-65(89)75(37-43-3-1-5-47(33-43)59(83)84)53(35-55(77)78)57(81)71-23-25-91-27-29-93-31-32-94-30-28-92-26-24-72-58(82)54(36-56(79)80)76(38-44-4-2-6-48(34-44)60(85)86)66(90)96-40-42-9-21-52(22-10-42)98-62(88)46-13-17-50(18-14-46)74-64(69)70;3-2(4,5)1(6)7/h1-22,33-34,53-54H,23-32,35-40H2,(H,71,81)(H,72,82)(H,77,78)(H,79,80)(H,83,84)(H,85,86)(H4,67,68,73)(H4,69,70,74);(H,6,7)/t53-,54-;/m0./s1
InChIKeyOYVRBKWQKINWMI-PFEOFFKRSA-N
MW1471.37 g/mol
LogP5.73
Rot. Bonds39
About 3-[[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-[(2S)-1-[2-[2-[2-[2-[2-[[(2S)-2-[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-[(3-carboxyphenyl)methyl]amino]-3-carboxypropanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-carboxy-1-oxopropan-2-yl]amino]methyl]benzoic acid;2,2,2-trifluoroacetic acid
3-[[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-[(2S)-1-[2-[2-[2-[2-[2-[[(2S)-2-[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-[(3-carboxyphenyl)methyl]amino]-3-carboxypropanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-carboxy-1-oxopropan-2-yl]amino]methyl]benzoic acid;2,2,2-trifluoroacetic acid (PubChem CID 155093766) has the molecular formula C68H73F3N10O24 and a molecular weight of 1471.37 g/mol. Its IUPAC name is 3-[[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-[(2S)-1-[2-[2-[2-[2-[2-[[(2S)-2-[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-[(3-carboxyphenyl)methyl]amino]-3-carboxypropanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-carboxy-1-oxopropan-2-yl]amino]methyl]benzoic acid;2,2,2-trifluoroacetic acid.
Molecular Properties
| Compound Name | 3-[[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-[(2S)-1-[2-[2-[2-[2-[2-[[(2S)-2-[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-[(3-carboxyphenyl)methyl]amino]-3-carboxypropanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-carboxy-1-oxopropan-2-yl]amino]methyl]benzoic acid;2,2,2-trifluoroacetic acid |
|---|---|
| PubChem CID | 155093766 |
| Molecular Formula | C68H73F3N10O24 |
| Molecular Weight | 1471.37 g/mol |
| Exact Mass | 1470.48 |
| IUPAC Name | 3-[[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-[(2S)-1-[2-[2-[2-[2-[2-[[(2S)-2-[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-[(3-carboxyphenyl)methyl]amino]-3-carboxypropanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-carboxy-1-oxopropan-2-yl]amino]methyl]benzoic acid;2,2,2-trifluoroacetic acid |
| SMILES | O=C(O)C(F)(F)F.[H]/N=C(\N)Nc1ccc(C(=O)Oc2ccc(COC(=O)N(Cc3cccc(C(=O)O)c3)[C@@H](CC(=O)O)C(=O)NCCOCCOCCOCCOCCNC(=O)[C@H](CC(=O)O)N(Cc3cccc(C(=O)O)c3)C(=O)OCc3ccc(OC(=O)c4ccc(N/C(N)=N/[H])cc4)cc3)cc2)cc1 |
| InChI | InChI=1S/C66H72N10O22.C2HF3O2/c67-63(68)73-49-15-11-45(12-16-49)61(87)97-51-19-7-41(8-20-51)39-95-65(89)75(37-43-3-1-5-47(33-43)59(83)84)53(35-55(77)78)57(81)71-23-25-91-27-29-93-31-32-94-30-28-92-26-24-72-58(82)54(36-56(79)80)76(38-44-4-2-6-48(34-44)60(85)86)66(90)96-40-42-9-21-52(22-10-42)98-62(88)46-13-17-50(18-14-46)74-64(69)70;3-2(4,5)1(6)7/h1-22,33-34,53-54H,23-32,35-40H2,(H,71,81)(H,72,82)(H,77,78)(H,79,80)(H,83,84)(H,85,86)(H4,67,68,73)(H4,69,70,74);(H,6,7)/t53-,54-;/m0./s1 |
| InChIKey | OYVRBKWQKINWMI-PFEOFFKRSA-N |
| XLogP | 5.73 |
| TPSA | 517.10 Ų |
| H-Bond Donors | 13 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 39 |
| Heavy Atoms | 105 |
| Complexity | — |
Lipinski Rule of Five
4 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1471.37 |
| LogP ≤ 5 | 5.73 |
| H-Bond Donors ≤ 5 | 13 |
| H-Bond Acceptors ≤ 10 | 21 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 3-[[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-[(2S)-1-[2-[2-[2-[2-[2-[[(2S)-2-[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-[(3-carboxyphenyl)methyl]amino]-3-carboxypropanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-carboxy-1-oxopropan-2-yl]amino]methyl]benzoic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-[(2S)-1-[2-[2-[2-[2-[2-[[(2S)-2-[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-[(3-carboxyphenyl)methyl]amino]-3-carboxypropanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-carboxy-1-oxopropan-2-yl]amino]methyl]benzoic acid;2,2,2-trifluoroacetic acid (CID 155093766) is 3-[[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-[(2S)-1-[2-[2-[2-[2-[2-[[(2S)-2-[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-[(3-carboxyphenyl)methyl]amino]-3-carboxypropanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-carboxy-1-oxopropan-2-yl]amino]methyl]benzoic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-[(2S)-1-[2-[2-[2-[2-[2-[[(2S)-2-[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-[(3-carboxyphenyl)methyl]amino]-3-carboxypropanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-carboxy-1-oxopropan-2-yl]amino]methyl]benzoic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-[(2S)-1-[2-[2-[2-[2-[2-[[(2S)-2-[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-[(3-carboxyphenyl)methyl]amino]-3-carboxypropanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-carboxy-1-oxopropan-2-yl]amino]methyl]benzoic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.[H]/N=C(\N)Nc1ccc(C(=O)Oc2ccc(COC(=O)N(Cc3cccc(C(=O)O)c3)[C@@H](CC(=O)O)C(=O)NCCOCCOCCOCCOCCNC(=O)[C@H](CC(=O)O)N(Cc3cccc(C(=O)O)c3)C(=O)OCc3ccc(OC(=O)c4ccc(N/C(N)=N/[H])cc4)cc3)cc2)cc1.
What is the InChIKey of 3-[[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-[(2S)-1-[2-[2-[2-[2-[2-[[(2S)-2-[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-[(3-carboxyphenyl)methyl]amino]-3-carboxypropanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-carboxy-1-oxopropan-2-yl]amino]methyl]benzoic acid;2,2,2-trifluoroacetic acid?
The InChIKey is OYVRBKWQKINWMI-PFEOFFKRSA-N. The full InChI is InChI=1S/C66H72N10O22.C2HF3O2/c67-63(68)73-49-15-11-45(12-16-49)61(87)97-51-19-7-41(8-20-51)39-95-65(89)75(37-43-3-1-5-47(33-43)59(83)84)53(35-55(77)78)57(81)71-23-25-91-27-29-93-31-32-94-30-28-92-26-24-72-58(82)54(36-56(79)80)76(38-44-4-2-6-48(34-44)60(85)86)66(90)96-40-42-9-21-52(22-10-42)98-62(88)46-13-17-50(18-14-46)74-64(69)70;3-2(4,5)1(6)7/h1-22,33-34,53-54H,23-32,35-40H2,(H,71,81)(H,72,82)(H,77,78)(H,79,80)(H,83,84)(H,85,86)(H4,67,68,73)(H4,69,70,74);(H,6,7)/t53-,54-;/m0./s1.
What are the key properties of 3-[[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-[(2S)-1-[2-[2-[2-[2-[2-[[(2S)-2-[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-[(3-carboxyphenyl)methyl]amino]-3-carboxypropanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-carboxy-1-oxopropan-2-yl]amino]methyl]benzoic acid;2,2,2-trifluoroacetic acid?
3-[[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-[(2S)-1-[2-[2-[2-[2-[2-[[(2S)-2-[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-[(3-carboxyphenyl)methyl]amino]-3-carboxypropanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-carboxy-1-oxopropan-2-yl]amino]methyl]benzoic acid;2,2,2-trifluoroacetic acid has a molecular weight of 1471.37 g/mol, XLogP of 5.73, 39 rotatable bonds, 13 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-[(2S)-1-[2-[2-[2-[2-[2-[[(2S)-2-[[4-(4-carbamimidamidobenzoyl)oxyphenyl]methoxycarbonyl-[(3-carboxyphenyl)methyl]amino]-3-carboxypropanoyl]amino]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]-3-carboxy-1-oxopropan-2-yl]amino]methyl]benzoic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155093766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 155093766 — identifiers, structure, computed properties (public domain)
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