Oxan-4-yloxycarbonyloxymethyl (3R)-3-[propan-2-yl-[2,2,7-trimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylate
C33H48N4O10 — CID 140581210
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACoxan-4-yloxycarbonyloxymethyl (3R)-3-[propan-2-yl-[2,2,7-trimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylate
SMILESCCC(=O)NCCN1C(=O)C(C)(C)Oc2cc(C)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OCOC(=O)OC4CCOCC4)C3)cc21
InChIInChI=1S/C33H48N4O10/c1-7-28(38)34-12-14-36-26-18-25(22(4)17-27(26)47-33(5,6)30(36)40)29(39)37(21(2)3)23-9-8-13-35(19-23)31(41)44-20-45-32(42)46-24-10-15-43-16-11-24/h17-18,21,23-24H,7-16,19-20H2,1-6H3,(H,34,38)/t23-/m1/s1
InChIKeyRXNFYOANRIHBNK-HSZRJFAPSA-N
MW660.76 g/mol
LogP3.77
Rot. Bonds10
About Oxan-4-yloxycarbonyloxymethyl (3R)-3-[propan-2-yl-[2,2,7-trimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylate
Oxan-4-yloxycarbonyloxymethyl (3R)-3-[propan-2-yl-[2,2,7-trimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 140581210) has the molecular formula C33H48N4O10 and a molecular weight of 660.76 g/mol. Its IUPAC name is oxan-4-yloxycarbonyloxymethyl (3R)-3-[propan-2-yl-[2,2,7-trimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylate.
Molecular Properties
| Compound Name | Oxan-4-yloxycarbonyloxymethyl (3R)-3-[propan-2-yl-[2,2,7-trimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylate |
|---|---|
| PubChem CID | 140581210 |
| Molecular Formula | C33H48N4O10 |
| Molecular Weight | 660.76 g/mol |
| Exact Mass | 660.34 |
| IUPAC Name | oxan-4-yloxycarbonyloxymethyl (3R)-3-[propan-2-yl-[2,2,7-trimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylate |
| SMILES | CCC(=O)NCCN1C(=O)C(C)(C)Oc2cc(C)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OCOC(=O)OC4CCOCC4)C3)cc21 |
| InChI | InChI=1S/C33H48N4O10/c1-7-28(38)34-12-14-36-26-18-25(22(4)17-27(26)47-33(5,6)30(36)40)29(39)37(21(2)3)23-9-8-13-35(19-23)31(41)44-20-45-32(42)46-24-10-15-43-16-11-24/h17-18,21,23-24H,7-16,19-20H2,1-6H3,(H,34,38)/t23-/m1/s1 |
| InChIKey | RXNFYOANRIHBNK-HSZRJFAPSA-N |
| XLogP | 3.77 |
| TPSA | 153.25 Ų |
| H-Bond Donors | 1 |
| H-Bond Acceptors | 10 |
| Rotatable Bonds | 10 |
| Heavy Atoms | 47 |
| Complexity | — |
Lipinski Rule of Five
1 violation
| Rule | Value |
|---|---|
| MW ≤ 500 | 660.76 |
| LogP ≤ 5 | 3.77 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 10 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of Oxan-4-yloxycarbonyloxymethyl (3R)-3-[propan-2-yl-[2,2,7-trimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of Oxan-4-yloxycarbonyloxymethyl (3R)-3-[propan-2-yl-[2,2,7-trimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylate (CID 140581210) is oxan-4-yloxycarbonyloxymethyl (3R)-3-[propan-2-yl-[2,2,7-trimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for Oxan-4-yloxycarbonyloxymethyl (3R)-3-[propan-2-yl-[2,2,7-trimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for Oxan-4-yloxycarbonyloxymethyl (3R)-3-[propan-2-yl-[2,2,7-trimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylate is CCC(=O)NCCN1C(=O)C(C)(C)Oc2cc(C)c(C(=O)N(C(C)C)[C@@H]3CCCN(C(=O)OCOC(=O)OC4CCOCC4)C3)cc21.
What is the InChIKey of Oxan-4-yloxycarbonyloxymethyl (3R)-3-[propan-2-yl-[2,2,7-trimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is RXNFYOANRIHBNK-HSZRJFAPSA-N. The full InChI is InChI=1S/C33H48N4O10/c1-7-28(38)34-12-14-36-26-18-25(22(4)17-27(26)47-33(5,6)30(36)40)29(39)37(21(2)3)23-9-8-13-35(19-23)31(41)44-20-45-32(42)46-24-10-15-43-16-11-24/h17-18,21,23-24H,7-16,19-20H2,1-6H3,(H,34,38)/t23-/m1/s1.
What are the key properties of Oxan-4-yloxycarbonyloxymethyl (3R)-3-[propan-2-yl-[2,2,7-trimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylate?
Oxan-4-yloxycarbonyloxymethyl (3R)-3-[propan-2-yl-[2,2,7-trimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 660.76 g/mol, XLogP of 3.77, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for Oxan-4-yloxycarbonyloxymethyl (3R)-3-[propan-2-yl-[2,2,7-trimethyl-3-oxo-4-[2-(propanoylamino)ethyl]-1,4-benzoxazine-6-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 140581210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 140581210 — identifiers, structure, computed properties (public domain)
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