4-[(13R)-4-chloro-21-methyl-22-oxo-15,18-dioxa-2,6,8,11,21,28-hexazapentacyclo[17.7.1.13,7.08,13.020,25]octacosa-1(26),3(28),4,6,19(27),20(25)-hexaen-11-yl]-N-[3-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]propyl]-4-oxobutanamide
C49H60ClN9O14 — CID 155568344
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC4-[(13R)-4-chloro-21-methyl-22-oxo-15,18-dioxa-2,6,8,11,21,28-hexazapentacyclo[17.7.1.13,7.08,13.020,25]octacosa-1(26),3(28),4,6,19(27),20(25)-hexaen-11-yl]-N-[3-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]propyl]-4-oxobutanamide
SMILESCN1C(=O)CCc2cc3cc(c21)OCCOC[C@H]1CN(C(=O)CCC(=O)NCCCOCCOCCOCCOCCOc2cccc4c2C(=O)N(C2CCC(=O)NC2=O)C4=O)CCN1c1ncc(Cl)c(n1)N3
InChIInChI=1S/C49H60ClN9O14/c1-56-41(62)10-6-31-26-32-27-38(44(31)56)73-25-23-71-30-33-29-57(13-14-58(33)49-52-28-35(50)45(53-32)55-49)42(63)11-9-39(60)51-12-3-15-67-16-17-68-18-19-69-20-21-70-22-24-72-37-5-2-4-34-43(37)48(66)59(47(34)65)36-7-8-40(61)54-46(36)64/h2,4-5,26-28,33,36H,3,6-25,29-30H2,1H3,(H,51,60)(H,52,53,55)(H,54,61,64)/t33-,36?/m1/s1
InChIKeyLKDRDTIKQLOAFV-GHJZRCEGSA-N
MW1034.52 g/mol
LogP2.04
Rot. Bonds21
About 4-[(13R)-4-chloro-21-methyl-22-oxo-15,18-dioxa-2,6,8,11,21,28-hexazapentacyclo[17.7.1.13,7.08,13.020,25]octacosa-1(26),3(28),4,6,19(27),20(25)-hexaen-11-yl]-N-[3-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]propyl]-4-oxobutanamide
4-[(13R)-4-chloro-21-methyl-22-oxo-15,18-dioxa-2,6,8,11,21,28-hexazapentacyclo[17.7.1.13,7.08,13.020,25]octacosa-1(26),3(28),4,6,19(27),20(25)-hexaen-11-yl]-N-[3-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]propyl]-4-oxobutanamide (PubChem CID 155568344) has the molecular formula C49H60ClN9O14 and a molecular weight of 1034.52 g/mol. Its IUPAC name is 4-[(13R)-4-chloro-21-methyl-22-oxo-15,18-dioxa-2,6,8,11,21,28-hexazapentacyclo[17.7.1.13,7.08,13.020,25]octacosa-1(26),3(28),4,6,19(27),20(25)-hexaen-11-yl]-N-[3-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]propyl]-4-oxobutanamide.
Molecular Properties
| Compound Name | 4-[(13R)-4-chloro-21-methyl-22-oxo-15,18-dioxa-2,6,8,11,21,28-hexazapentacyclo[17.7.1.13,7.08,13.020,25]octacosa-1(26),3(28),4,6,19(27),20(25)-hexaen-11-yl]-N-[3-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]propyl]-4-oxobutanamide |
|---|---|
| PubChem CID | 155568344 |
| Molecular Formula | C49H60ClN9O14 |
| Molecular Weight | 1034.52 g/mol |
| Exact Mass | 1033.39 |
| IUPAC Name | 4-[(13R)-4-chloro-21-methyl-22-oxo-15,18-dioxa-2,6,8,11,21,28-hexazapentacyclo[17.7.1.13,7.08,13.020,25]octacosa-1(26),3(28),4,6,19(27),20(25)-hexaen-11-yl]-N-[3-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]propyl]-4-oxobutanamide |
| SMILES | CN1C(=O)CCc2cc3cc(c21)OCCOC[C@H]1CN(C(=O)CCC(=O)NCCCOCCOCCOCCOCCOc2cccc4c2C(=O)N(C2CCC(=O)NC2=O)C4=O)CCN1c1ncc(Cl)c(n1)N3 |
| InChI | InChI=1S/C49H60ClN9O14/c1-56-41(62)10-6-31-26-32-27-38(44(31)56)73-25-23-71-30-33-29-57(13-14-58(33)49-52-28-35(50)45(53-32)55-49)42(63)11-9-39(60)51-12-3-15-67-16-17-68-18-19-69-20-21-70-22-24-72-37-5-2-4-34-43(37)48(66)59(47(34)65)36-7-8-40(61)54-46(36)64/h2,4-5,26-28,33,36H,3,6-25,29-30H2,1H3,(H,51,60)(H,52,53,55)(H,54,61,64)/t33-,36?/m1/s1 |
| InChIKey | LKDRDTIKQLOAFV-GHJZRCEGSA-N |
| XLogP | 2.04 |
| TPSA | 258.93 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 18 |
| Rotatable Bonds | 21 |
| Heavy Atoms | 73 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1034.52 |
| LogP ≤ 5 | 2.04 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 18 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of 4-[(13R)-4-chloro-21-methyl-22-oxo-15,18-dioxa-2,6,8,11,21,28-hexazapentacyclo[17.7.1.13,7.08,13.020,25]octacosa-1(26),3(28),4,6,19(27),20(25)-hexaen-11-yl]-N-[3-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]propyl]-4-oxobutanamide?
The IUPAC name of 4-[(13R)-4-chloro-21-methyl-22-oxo-15,18-dioxa-2,6,8,11,21,28-hexazapentacyclo[17.7.1.13,7.08,13.020,25]octacosa-1(26),3(28),4,6,19(27),20(25)-hexaen-11-yl]-N-[3-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]propyl]-4-oxobutanamide (CID 155568344) is 4-[(13R)-4-chloro-21-methyl-22-oxo-15,18-dioxa-2,6,8,11,21,28-hexazapentacyclo[17.7.1.13,7.08,13.020,25]octacosa-1(26),3(28),4,6,19(27),20(25)-hexaen-11-yl]-N-[3-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]propyl]-4-oxobutanamide.
What is the SMILES notation for 4-[(13R)-4-chloro-21-methyl-22-oxo-15,18-dioxa-2,6,8,11,21,28-hexazapentacyclo[17.7.1.13,7.08,13.020,25]octacosa-1(26),3(28),4,6,19(27),20(25)-hexaen-11-yl]-N-[3-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]propyl]-4-oxobutanamide?
The canonical SMILES for 4-[(13R)-4-chloro-21-methyl-22-oxo-15,18-dioxa-2,6,8,11,21,28-hexazapentacyclo[17.7.1.13,7.08,13.020,25]octacosa-1(26),3(28),4,6,19(27),20(25)-hexaen-11-yl]-N-[3-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]propyl]-4-oxobutanamide is CN1C(=O)CCc2cc3cc(c21)OCCOC[C@H]1CN(C(=O)CCC(=O)NCCCOCCOCCOCCOCCOc2cccc4c2C(=O)N(C2CCC(=O)NC2=O)C4=O)CCN1c1ncc(Cl)c(n1)N3.
What is the InChIKey of 4-[(13R)-4-chloro-21-methyl-22-oxo-15,18-dioxa-2,6,8,11,21,28-hexazapentacyclo[17.7.1.13,7.08,13.020,25]octacosa-1(26),3(28),4,6,19(27),20(25)-hexaen-11-yl]-N-[3-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]propyl]-4-oxobutanamide?
The InChIKey is LKDRDTIKQLOAFV-GHJZRCEGSA-N. The full InChI is InChI=1S/C49H60ClN9O14/c1-56-41(62)10-6-31-26-32-27-38(44(31)56)73-25-23-71-30-33-29-57(13-14-58(33)49-52-28-35(50)45(53-32)55-49)42(63)11-9-39(60)51-12-3-15-67-16-17-68-18-19-69-20-21-70-22-24-72-37-5-2-4-34-43(37)48(66)59(47(34)65)36-7-8-40(61)54-46(36)64/h2,4-5,26-28,33,36H,3,6-25,29-30H2,1H3,(H,51,60)(H,52,53,55)(H,54,61,64)/t33-,36?/m1/s1.
What are the key properties of 4-[(13R)-4-chloro-21-methyl-22-oxo-15,18-dioxa-2,6,8,11,21,28-hexazapentacyclo[17.7.1.13,7.08,13.020,25]octacosa-1(26),3(28),4,6,19(27),20(25)-hexaen-11-yl]-N-[3-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]propyl]-4-oxobutanamide?
4-[(13R)-4-chloro-21-methyl-22-oxo-15,18-dioxa-2,6,8,11,21,28-hexazapentacyclo[17.7.1.13,7.08,13.020,25]octacosa-1(26),3(28),4,6,19(27),20(25)-hexaen-11-yl]-N-[3-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]propyl]-4-oxobutanamide has a molecular weight of 1034.52 g/mol, XLogP of 2.04, 21 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(13R)-4-chloro-21-methyl-22-oxo-15,18-dioxa-2,6,8,11,21,28-hexazapentacyclo[17.7.1.13,7.08,13.020,25]octacosa-1(26),3(28),4,6,19(27),20(25)-hexaen-11-yl]-N-[3-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]oxyethoxy]ethoxy]ethoxy]ethoxy]propyl]-4-oxobutanamide is sourced from PubChem (CID 155568344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 155568344 — identifiers, structure, computed properties (public domain)
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