2-[4-(carboxymethyl)-7-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
C59H85ClF3N9O17 — CID 171803914
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[4-(carboxymethyl)-7-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
SMILESCOc1ccccc1N(C)C(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1OCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNCN1CCN(CC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
InChIInChI=1S/C59H85ClF3N9O17/c1-68(51-6-3-4-7-52(51)80-2)58(79)48-39-47(49-42-67-54(59(61,62)63)38-46(49)41-64)50(60)40-53(48)89-21-5-8-55(74)66-10-23-82-25-27-84-29-31-86-33-35-88-37-36-87-34-32-85-30-28-83-26-24-81-22-9-65-45-72-17-12-69(19-20-73)11-13-70(43-56(75)76)14-15-71(16-18-72)44-57(77)78/h3-4,6-7,20,38-40,42,65H,5,8-19,21-37,43-45H2,1-2H3,(H,66,74)(H,75,76)(H,77,78)
InChIKeyMUAWEPAUBPRZKN-UHFFFAOYSA-N
MW1284.82 g/mol
LogP3.12
Rot. Bonds44
About 2-[4-(carboxymethyl)-7-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
2-[4-(carboxymethyl)-7-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 171803914) has the molecular formula C59H85ClF3N9O17 and a molecular weight of 1284.82 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-7-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
Molecular Properties
| Compound Name | 2-[4-(carboxymethyl)-7-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid |
|---|---|
| PubChem CID | 171803914 |
| Molecular Formula | C59H85ClF3N9O17 |
| Molecular Weight | 1284.82 g/mol |
| Exact Mass | 1283.57 |
| IUPAC Name | 2-[4-(carboxymethyl)-7-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid |
| SMILES | COc1ccccc1N(C)C(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1OCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNCN1CCN(CC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC1 |
| InChI | InChI=1S/C59H85ClF3N9O17/c1-68(51-6-3-4-7-52(51)80-2)58(79)48-39-47(49-42-67-54(59(61,62)63)38-46(49)41-64)50(60)40-53(48)89-21-5-8-55(74)66-10-23-82-25-27-84-29-31-86-33-35-88-37-36-87-34-32-85-30-28-83-26-24-81-22-9-65-45-72-17-12-69(19-20-73)11-13-70(43-56(75)76)14-15-71(16-18-72)44-57(77)78/h3-4,6-7,20,38-40,42,65H,5,8-19,21-37,43-45H2,1-2H3,(H,66,74)(H,75,76)(H,77,78) |
| InChIKey | MUAWEPAUBPRZKN-UHFFFAOYSA-N |
| XLogP | 3.12 |
| TPSA | 295.05 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 22 |
| Rotatable Bonds | 44 |
| Heavy Atoms | 89 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1284.82 |
| LogP ≤ 5 | 3.12 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 22 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-[4-(carboxymethyl)-7-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The IUPAC name of 2-[4-(carboxymethyl)-7-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 171803914) is 2-[4-(carboxymethyl)-7-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-7-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-7-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is COc1ccccc1N(C)C(=O)c1cc(-c2cnc(C(F)(F)F)cc2C#N)c(Cl)cc1OCCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCNCN1CCN(CC=O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.
What is the InChIKey of 2-[4-(carboxymethyl)-7-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
The InChIKey is MUAWEPAUBPRZKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C59H85ClF3N9O17/c1-68(51-6-3-4-7-52(51)80-2)58(79)48-39-47(49-42-67-54(59(61,62)63)38-46(49)41-64)50(60)40-53(48)89-21-5-8-55(74)66-10-23-82-25-27-84-29-31-86-33-35-88-37-36-87-34-32-85-30-28-83-26-24-81-22-9-65-45-72-17-12-69(19-20-73)11-13-70(43-56(75)76)14-15-71(16-18-72)44-57(77)78/h3-4,6-7,20,38-40,42,65H,5,8-19,21-37,43-45H2,1-2H3,(H,66,74)(H,75,76)(H,77,78).
What are the key properties of 2-[4-(carboxymethyl)-7-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?
2-[4-(carboxymethyl)-7-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 1284.82 g/mol, XLogP of 3.12, 44 rotatable bonds, 4 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-7-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[4-[5-chloro-4-[4-cyano-6-(trifluoromethyl)-3-pyridinyl]-2-[(2-methoxyphenyl)-methylcarbamoyl]phenoxy]butanoylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethylamino]methyl]-10-(2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 171803914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 171803914 — identifiers, structure, computed properties (public domain)
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