N-[(2S)-1-[[(8R,14S)-22-ethyl-4,15-dihydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyloxetane-3-carboxamide
C48H64N6O8 — CID 156736424
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-[(2S)-1-[[(8R,14S)-22-ethyl-4,15-dihydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyloxetane-3-carboxamide
SMILESCCn1c(-c2cnccc2COC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](CNC(=O)[C@H](C(C)C)N(C)C(=O)C1(C)COC1)C(=O)N1CCC[C@H](N1)C(O)OCC(C)(C)C2
InChIInChI=1S/C48H64N6O8/c1-9-53-40-13-12-31-21-36(40)37(42(53)38-24-49-15-14-32(38)25-60-8)22-47(4,5)26-62-45(58)39-11-10-16-54(51-39)44(57)34(18-30-17-33(31)20-35(55)19-30)23-50-43(56)41(29(2)3)52(7)46(59)48(6)27-61-28-48/h12-15,17,19-21,24,29,34,39,41,45,51,55,58H,9-11,16,18,22-23,25-28H2,1-8H3,(H,50,56)/t34-,39+,41+,45?/m1/s1
InChIKeyYKFCILCEOOHPDF-QIZYWCTHSA-N
MW853.07 g/mol
LogP5.45
Rot. Bonds10
About N-[(2S)-1-[[(8R,14S)-22-ethyl-4,15-dihydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyloxetane-3-carboxamide
N-[(2S)-1-[[(8R,14S)-22-ethyl-4,15-dihydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyloxetane-3-carboxamide (PubChem CID 156736424) has the molecular formula C48H64N6O8 and a molecular weight of 853.07 g/mol. Its IUPAC name is N-[(2S)-1-[[(8R,14S)-22-ethyl-4,15-dihydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyloxetane-3-carboxamide.
Molecular Properties
| Compound Name | N-[(2S)-1-[[(8R,14S)-22-ethyl-4,15-dihydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyloxetane-3-carboxamide |
|---|---|
| PubChem CID | 156736424 |
| Molecular Formula | C48H64N6O8 |
| Molecular Weight | 853.07 g/mol |
| Exact Mass | 852.48 |
| IUPAC Name | N-[(2S)-1-[[(8R,14S)-22-ethyl-4,15-dihydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyloxetane-3-carboxamide |
| SMILES | CCn1c(-c2cnccc2COC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](CNC(=O)[C@H](C(C)C)N(C)C(=O)C1(C)COC1)C(=O)N1CCC[C@H](N1)C(O)OCC(C)(C)C2 |
| InChI | InChI=1S/C48H64N6O8/c1-9-53-40-13-12-31-21-36(40)37(42(53)38-24-49-15-14-32(38)25-60-8)22-47(4,5)26-62-45(58)39-11-10-16-54(51-39)44(57)34(18-30-17-33(31)20-35(55)19-30)23-50-43(56)41(29(2)3)52(7)46(59)48(6)27-61-28-48/h12-15,17,19-21,24,29,34,39,41,45,51,55,58H,9-11,16,18,22-23,25-28H2,1-8H3,(H,50,56)/t34-,39+,41+,45?/m1/s1 |
| InChIKey | YKFCILCEOOHPDF-QIZYWCTHSA-N |
| XLogP | 5.45 |
| TPSA | 167.72 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 11 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 62 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 853.07 |
| LogP ≤ 5 | 5.45 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 11 |
Frequently Asked Questions
What is the IUPAC name of N-[(2S)-1-[[(8R,14S)-22-ethyl-4,15-dihydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyloxetane-3-carboxamide?
The IUPAC name of N-[(2S)-1-[[(8R,14S)-22-ethyl-4,15-dihydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyloxetane-3-carboxamide (CID 156736424) is N-[(2S)-1-[[(8R,14S)-22-ethyl-4,15-dihydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyloxetane-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[(8R,14S)-22-ethyl-4,15-dihydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyloxetane-3-carboxamide?
The canonical SMILES for N-[(2S)-1-[[(8R,14S)-22-ethyl-4,15-dihydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyloxetane-3-carboxamide is CCn1c(-c2cnccc2COC)c2c3cc(ccc31)-c1cc(O)cc(c1)C[C@H](CNC(=O)[C@H](C(C)C)N(C)C(=O)C1(C)COC1)C(=O)N1CCC[C@H](N1)C(O)OCC(C)(C)C2.
What is the InChIKey of N-[(2S)-1-[[(8R,14S)-22-ethyl-4,15-dihydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyloxetane-3-carboxamide?
The InChIKey is YKFCILCEOOHPDF-QIZYWCTHSA-N. The full InChI is InChI=1S/C48H64N6O8/c1-9-53-40-13-12-31-21-36(40)37(42(53)38-24-49-15-14-32(38)25-60-8)22-47(4,5)26-62-45(58)39-11-10-16-54(51-39)44(57)34(18-30-17-33(31)20-35(55)19-30)23-50-43(56)41(29(2)3)52(7)46(59)48(6)27-61-28-48/h12-15,17,19-21,24,29,34,39,41,45,51,55,58H,9-11,16,18,22-23,25-28H2,1-8H3,(H,50,56)/t34-,39+,41+,45?/m1/s1.
What are the key properties of N-[(2S)-1-[[(8R,14S)-22-ethyl-4,15-dihydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyloxetane-3-carboxamide?
N-[(2S)-1-[[(8R,14S)-22-ethyl-4,15-dihydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyloxetane-3-carboxamide has a molecular weight of 853.07 g/mol, XLogP of 5.45, 10 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(8R,14S)-22-ethyl-4,15-dihydroxy-21-[4-(methoxymethyl)-3-pyridinyl]-18,18-dimethyl-9-oxo-16-oxa-10,22,28-triazapentacyclo[18.5.2.12,6.110,14.023,27]nonacosa-1(26),2,4,6(29),20,23(27),24-heptaen-8-yl]methylamino]-3-methyl-1-oxobutan-2-yl]-N,3-dimethyloxetane-3-carboxamide is sourced from PubChem (CID 156736424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 156736424 — identifiers, structure, computed properties (public domain)
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