Tert-butyl 2-[3-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]methyl]phenyl]acetate
C53H84N4O9 — CID 157067260
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACtert-butyl 2-[3-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]methyl]phenyl]acetate
SMILESCC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)Cc1cccc(CC(=O)OC(C)(C)C)c1)C(C)C
InChIInChI=1S/C53H84N4O9/c1-16-35(6)48(44(64-14)31-45(59)57-27-21-26-42(57)50(65-15)36(7)51(62)54-37(8)49(61)40-24-18-17-19-25-40)56(13)52(63)41(33(2)3)30-43(58)47(34(4)5)55(12)32-39-23-20-22-38(28-39)29-46(60)66-53(9,10)11/h17-20,22-25,28,33-37,41-42,44,47-50,61H,16,21,26-27,29-32H2,1-15H3,(H,54,62)/t35-,36+,37+,41-,42-,44+,47-,48-,49+,50+/m0/s1
InChIKeyYJCAIQRDIXMWLA-GKZZSSQOSA-N
MW921.27 g/mol
LogP7.42
Rot. Bonds25
About Tert-butyl 2-[3-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]methyl]phenyl]acetate
Tert-butyl 2-[3-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]methyl]phenyl]acetate (PubChem CID 157067260) has the molecular formula C53H84N4O9 and a molecular weight of 921.27 g/mol. Its IUPAC name is tert-butyl 2-[3-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]methyl]phenyl]acetate.
Molecular Properties
| Compound Name | Tert-butyl 2-[3-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]methyl]phenyl]acetate |
|---|---|
| PubChem CID | 157067260 |
| Molecular Formula | C53H84N4O9 |
| Molecular Weight | 921.27 g/mol |
| Exact Mass | 920.62 |
| IUPAC Name | tert-butyl 2-[3-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]methyl]phenyl]acetate |
| SMILES | CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)Cc1cccc(CC(=O)OC(C)(C)C)c1)C(C)C |
| InChI | InChI=1S/C53H84N4O9/c1-16-35(6)48(44(64-14)31-45(59)57-27-21-26-42(57)50(65-15)36(7)51(62)54-37(8)49(61)40-24-18-17-19-25-40)56(13)52(63)41(33(2)3)30-43(58)47(34(4)5)55(12)32-39-23-20-22-38(28-39)29-46(60)66-53(9,10)11/h17-20,22-25,28,33-37,41-42,44,47-50,61H,16,21,26-27,29-32H2,1-15H3,(H,54,62)/t35-,36+,37+,41-,42-,44+,47-,48-,49+,50+/m0/s1 |
| InChIKey | YJCAIQRDIXMWLA-GKZZSSQOSA-N |
| XLogP | 7.42 |
| TPSA | 155.02 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 25 |
| Heavy Atoms | 66 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 921.27 |
| LogP ≤ 5 | 7.42 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 10 |
Frequently Asked Questions
What is the IUPAC name of Tert-butyl 2-[3-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]methyl]phenyl]acetate?
The IUPAC name of Tert-butyl 2-[3-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]methyl]phenyl]acetate (CID 157067260) is tert-butyl 2-[3-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]methyl]phenyl]acetate.
What is the SMILES notation for Tert-butyl 2-[3-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]methyl]phenyl]acetate?
The canonical SMILES for Tert-butyl 2-[3-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]methyl]phenyl]acetate is CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@H](C)[C@@H](O)c1ccccc1)OC)N(C)C(=O)[C@@H](CC(=O)[C@H](C(C)C)N(C)Cc1cccc(CC(=O)OC(C)(C)C)c1)C(C)C.
What is the InChIKey of Tert-butyl 2-[3-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]methyl]phenyl]acetate?
The InChIKey is YJCAIQRDIXMWLA-GKZZSSQOSA-N. The full InChI is InChI=1S/C53H84N4O9/c1-16-35(6)48(44(64-14)31-45(59)57-27-21-26-42(57)50(65-15)36(7)51(62)54-37(8)49(61)40-24-18-17-19-25-40)56(13)52(63)41(33(2)3)30-43(58)47(34(4)5)55(12)32-39-23-20-22-38(28-39)29-46(60)66-53(9,10)11/h17-20,22-25,28,33-37,41-42,44,47-50,61H,16,21,26-27,29-32H2,1-15H3,(H,54,62)/t35-,36+,37+,41-,42-,44+,47-,48-,49+,50+/m0/s1.
What are the key properties of Tert-butyl 2-[3-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]methyl]phenyl]acetate?
Tert-butyl 2-[3-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]methyl]phenyl]acetate has a molecular weight of 921.27 g/mol, XLogP of 7.42, 25 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for Tert-butyl 2-[3-[[[(3S,6S)-6-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-2,7-dimethyl-4-oxooctan-3-yl]-methylamino]methyl]phenyl]acetate is sourced from PubChem (CID 157067260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157067260 — identifiers, structure, computed properties (public domain)
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