2-[4-(carboxymethyl)-10-[2-[2-[2-[2-[2-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-14-oxo-13-oxa-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]acetic acid
C52H77N11O15 — CID 164792717
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-[4-(carboxymethyl)-10-[2-[2-[2-[2-[2-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-14-oxo-13-oxa-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]acetic acid
SMILESCCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCN(C(=O)CCOCCOCCOCCOCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN4CC(=O)OC4C3)CC2)cc1
InChIInChI=1S/C52H77N11O15/c1-4-53-52(73)51-56-55-50(41-29-40(37(2)3)42(64)30-43(41)65)63(51)39-7-5-38(6-8-39)31-57-15-18-61(19-16-57)45(67)9-21-74-23-25-76-27-28-77-26-24-75-22-10-54-44(66)32-60-14-13-58(34-47(68)69)11-12-59(35-48(70)71)17-20-62-36-49(72)78-46(62)33-60/h5-8,29-30,37,46,64-65H,4,9-28,31-36H2,1-3H3,(H,53,73)(H,54,66)(H,68,69)(H,70,71)
InChIKeyQZSTZPMJOCYGGM-UHFFFAOYSA-N
MW1096.25 g/mol
LogP-0.29
Rot. Bonds28
About 2-[4-(carboxymethyl)-10-[2-[2-[2-[2-[2-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-14-oxo-13-oxa-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]acetic acid
2-[4-(carboxymethyl)-10-[2-[2-[2-[2-[2-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-14-oxo-13-oxa-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]acetic acid (PubChem CID 164792717) has the molecular formula C52H77N11O15 and a molecular weight of 1096.25 g/mol. Its IUPAC name is 2-[4-(carboxymethyl)-10-[2-[2-[2-[2-[2-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-14-oxo-13-oxa-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]acetic acid.
Molecular Properties
| Compound Name | 2-[4-(carboxymethyl)-10-[2-[2-[2-[2-[2-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-14-oxo-13-oxa-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]acetic acid |
|---|---|
| PubChem CID | 164792717 |
| Molecular Formula | C52H77N11O15 |
| Molecular Weight | 1096.25 g/mol |
| Exact Mass | 1095.56 |
| IUPAC Name | 2-[4-(carboxymethyl)-10-[2-[2-[2-[2-[2-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-14-oxo-13-oxa-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]acetic acid |
| SMILES | CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCN(C(=O)CCOCCOCCOCCOCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN4CC(=O)OC4C3)CC2)cc1 |
| InChI | InChI=1S/C52H77N11O15/c1-4-53-52(73)51-56-55-50(41-29-40(37(2)3)42(64)30-43(41)65)63(51)39-7-5-38(6-8-39)31-57-15-18-61(19-16-57)45(67)9-21-74-23-25-76-27-28-77-26-24-75-22-10-54-44(66)32-60-14-13-58(34-47(68)69)11-12-59(35-48(70)71)17-20-62-36-49(72)78-46(62)33-60/h5-8,29-30,37,46,64-65H,4,9-28,31-36H2,1-3H3,(H,53,73)(H,54,66)(H,68,69)(H,70,71) |
| InChIKey | QZSTZPMJOCYGGM-UHFFFAOYSA-N |
| XLogP | -0.29 |
| TPSA | 303.70 Ų |
| H-Bond Donors | 6 |
| H-Bond Acceptors | 21 |
| Rotatable Bonds | 28 |
| Heavy Atoms | 78 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1096.25 |
| LogP ≤ 5 | -0.29 |
| H-Bond Donors ≤ 5 | 6 |
| H-Bond Acceptors ≤ 10 | 21 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 2-[4-(carboxymethyl)-10-[2-[2-[2-[2-[2-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-14-oxo-13-oxa-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]acetic acid?
The IUPAC name of 2-[4-(carboxymethyl)-10-[2-[2-[2-[2-[2-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-14-oxo-13-oxa-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]acetic acid (CID 164792717) is 2-[4-(carboxymethyl)-10-[2-[2-[2-[2-[2-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-14-oxo-13-oxa-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]acetic acid.
What is the SMILES notation for 2-[4-(carboxymethyl)-10-[2-[2-[2-[2-[2-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-14-oxo-13-oxa-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]acetic acid?
The canonical SMILES for 2-[4-(carboxymethyl)-10-[2-[2-[2-[2-[2-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-14-oxo-13-oxa-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]acetic acid is CCNC(=O)c1nnc(-c2cc(C(C)C)c(O)cc2O)n1-c1ccc(CN2CCN(C(=O)CCOCCOCCOCCOCCNC(=O)CN3CCN(CC(=O)O)CCN(CC(=O)O)CCN4CC(=O)OC4C3)CC2)cc1.
What is the InChIKey of 2-[4-(carboxymethyl)-10-[2-[2-[2-[2-[2-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-14-oxo-13-oxa-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]acetic acid?
The InChIKey is QZSTZPMJOCYGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H77N11O15/c1-4-53-52(73)51-56-55-50(41-29-40(37(2)3)42(64)30-43(41)65)63(51)39-7-5-38(6-8-39)31-57-15-18-61(19-16-57)45(67)9-21-74-23-25-76-27-28-77-26-24-75-22-10-54-44(66)32-60-14-13-58(34-47(68)69)11-12-59(35-48(70)71)17-20-62-36-49(72)78-46(62)33-60/h5-8,29-30,37,46,64-65H,4,9-28,31-36H2,1-3H3,(H,53,73)(H,54,66)(H,68,69)(H,70,71).
What are the key properties of 2-[4-(carboxymethyl)-10-[2-[2-[2-[2-[2-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-14-oxo-13-oxa-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]acetic acid?
2-[4-(carboxymethyl)-10-[2-[2-[2-[2-[2-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-14-oxo-13-oxa-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]acetic acid has a molecular weight of 1096.25 g/mol, XLogP of -0.29, 28 rotatable bonds, 6 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(carboxymethyl)-10-[2-[2-[2-[2-[2-[3-[4-[[4-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-(ethylcarbamoyl)-1,2,4-triazol-4-yl]phenyl]methyl]piperazin-1-yl]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]ethylamino]-2-oxoethyl]-14-oxo-13-oxa-1,4,7,10-tetrazabicyclo[10.3.0]pentadecan-7-yl]acetic acid is sourced from PubChem (CID 164792717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 164792717 — identifiers, structure, computed properties (public domain)
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