methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-[3-[(3-hydroxy-2,2-dimethyl-3-phenylpropanoyl)amino]prop-1-ynyl]-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate

C28H38N2O7 — CID 46884694

IUPACmethyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-[3-[(3-hydroxy-2,2-dimethyl-3-phenylpropanoyl)amino]prop-1-ynyl]-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCOC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)C(C)(C)[C@@]2(O)C#CCNC(=O)C(C)(C)C(O)c1ccccc1
InChIInChI=1S/C28H38N2O7/c1-24(2,3)22-30-21(33)26(6,7)28(35,27(30,17-37-22)23(34)36-8)15-12-16-29-20(32)25(4,5)19(31)18-13-10-9-11-14-18/h9-11,13-14,19,22,31,35H,16-17H2,1-8H3,(H,29,32)/t19?,22-,27+,28+/m1/s1
InChIKeyUGLJIURGOLRQDW-ISFPMRQPSA-N
MW514.62 g/mol
LogP1.78
Rot. Bonds5

About methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-[3-[(3-hydroxy-2,2-dimethyl-3-phenylpropanoyl)amino]prop-1-ynyl]-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate

methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-[3-[(3-hydroxy-2,2-dimethyl-3-phenylpropanoyl)amino]prop-1-ynyl]-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (PubChem CID 46884694) has the molecular formula C28H38N2O7 and a molecular weight of 514.62 g/mol. Its IUPAC name is methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-[3-[(3-hydroxy-2,2-dimethyl-3-phenylpropanoyl)amino]prop-1-ynyl]-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.

Molecular Properties

Compound Namemethyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-[3-[(3-hydroxy-2,2-dimethyl-3-phenylpropanoyl)amino]prop-1-ynyl]-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
PubChem CID46884694
Molecular FormulaC28H38N2O7
Molecular Weight514.62 g/mol
Exact Mass514.27
IUPAC Namemethyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-[3-[(3-hydroxy-2,2-dimethyl-3-phenylpropanoyl)amino]prop-1-ynyl]-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCOC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)C(C)(C)[C@@]2(O)C#CCNC(=O)C(C)(C)C(O)c1ccccc1
InChIInChI=1S/C28H38N2O7/c1-24(2,3)22-30-21(33)26(6,7)28(35,27(30,17-37-22)23(34)36-8)15-12-16-29-20(32)25(4,5)19(31)18-13-10-9-11-14-18/h9-11,13-14,19,22,31,35H,16-17H2,1-8H3,(H,29,32)/t19?,22-,27+,28+/m1/s1
InChIKeyUGLJIURGOLRQDW-ISFPMRQPSA-N
XLogP1.78
TPSA125.40 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.62
LogP ≤ 51.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-[3-[(3-hydroxy-2,2-dimethyl-3-phenylpropanoyl)amino]prop-1-ynyl]-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-[3-[(3-hydroxy-2,2-dimethyl-3-phenylpropanoyl)amino]prop-1-ynyl]-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The IUPAC name of methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-[3-[(3-hydroxy-2,2-dimethyl-3-phenylpropanoyl)amino]prop-1-ynyl]-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (CID 46884694) is methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-[3-[(3-hydroxy-2,2-dimethyl-3-phenylpropanoyl)amino]prop-1-ynyl]-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate.
What is the SMILES notation for methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-[3-[(3-hydroxy-2,2-dimethyl-3-phenylpropanoyl)amino]prop-1-ynyl]-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The canonical SMILES for methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-[3-[(3-hydroxy-2,2-dimethyl-3-phenylpropanoyl)amino]prop-1-ynyl]-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is COC(=O)[C@]12CO[C@H](C(C)(C)C)N1C(=O)C(C)(C)[C@@]2(O)C#CCNC(=O)C(C)(C)C(O)c1ccccc1.
What is the InChIKey of methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-[3-[(3-hydroxy-2,2-dimethyl-3-phenylpropanoyl)amino]prop-1-ynyl]-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The InChIKey is UGLJIURGOLRQDW-ISFPMRQPSA-N. The full InChI is InChI=1S/C28H38N2O7/c1-24(2,3)22-30-21(33)26(6,7)28(35,27(30,17-37-22)23(34)36-8)15-12-16-29-20(32)25(4,5)19(31)18-13-10-9-11-14-18/h9-11,13-14,19,22,31,35H,16-17H2,1-8H3,(H,29,32)/t19?,22-,27+,28+/m1/s1.
What are the key properties of methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-[3-[(3-hydroxy-2,2-dimethyl-3-phenylpropanoyl)amino]prop-1-ynyl]-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-[3-[(3-hydroxy-2,2-dimethyl-3-phenylpropanoyl)amino]prop-1-ynyl]-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate has a molecular weight of 514.62 g/mol, XLogP of 1.78, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-[3-[(3-hydroxy-2,2-dimethyl-3-phenylpropanoyl)amino]prop-1-ynyl]-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is sourced from PubChem (CID 46884694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).