methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-[6-[4-[[(3-hydroxy-2,2-dimethyldecanoyl)amino]methyl]triazol-1-yl]hex-1-ynyl]-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate

C35H57N5O7 — CID 46884769

IUPACmethyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-[6-[4-[[(3-hydroxy-2,2-dimethyldecanoyl)amino]methyl]triazol-1-yl]hex-1-ynyl]-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCCCCCCCC(O)C(C)(C)C(=O)NCc1cn(CCCCC#C[C@]2(O)C(C)(C)C(=O)N3[C@@H](C(C)(C)C)OC[C@@]32C(=O)OC)nn1
InChIInChI=1S/C35H57N5O7/c1-10-11-12-13-16-19-26(41)32(5,6)27(42)36-22-25-23-39(38-37-25)21-18-15-14-17-20-35(45)33(7,8)28(43)40-29(31(2,3)4)47-24-34(35,40)30(44)46-9/h23,26,29,41,45H,10-16,18-19,21-22,24H2,1-9H3,(H,36,42)/t26?,29-,34+,35+/m1/s1
InChIKeyUATLMYPJZDSLRT-OYSDGNABSA-N
MW659.87 g/mol
LogP3.73
Rot. Bonds15

About methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-[6-[4-[[(3-hydroxy-2,2-dimethyldecanoyl)amino]methyl]triazol-1-yl]hex-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-[6-[4-[[(3-hydroxy-2,2-dimethyldecanoyl)amino]methyl]triazol-1-yl]hex-1-ynyl]-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (PubChem CID 46884769) has the molecular formula C35H57N5O7 and a molecular weight of 659.87 g/mol. Its IUPAC name is methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-[6-[4-[[(3-hydroxy-2,2-dimethyldecanoyl)amino]methyl]triazol-1-yl]hex-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-[6-[4-[[(3-hydroxy-2,2-dimethyldecanoyl)amino]methyl]triazol-1-yl]hex-1-ynyl]-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
PubChem CID46884769
Molecular FormulaC35H57N5O7
Molecular Weight659.87 g/mol
Exact Mass659.43
IUPAC Namemethyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-[6-[4-[[(3-hydroxy-2,2-dimethyldecanoyl)amino]methyl]triazol-1-yl]hex-1-ynyl]-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
SMILESCCCCCCCC(O)C(C)(C)C(=O)NCc1cn(CCCCC#C[C@]2(O)C(C)(C)C(=O)N3[C@@H](C(C)(C)C)OC[C@@]32C(=O)OC)nn1
InChIInChI=1S/C35H57N5O7/c1-10-11-12-13-16-19-26(41)32(5,6)27(42)36-22-25-23-39(38-37-25)21-18-15-14-17-20-35(45)33(7,8)28(43)40-29(31(2,3)4)47-24-34(35,40)30(44)46-9/h23,26,29,41,45H,10-16,18-19,21-22,24H2,1-9H3,(H,36,42)/t26?,29-,34+,35+/m1/s1
InChIKeyUATLMYPJZDSLRT-OYSDGNABSA-N
XLogP3.73
TPSA156.11 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500659.87
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-[6-[4-[[(3-hydroxy-2,2-dimethyldecanoyl)amino]methyl]triazol-1-yl]hex-1-ynyl]-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate with MolForge

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Related Compounds

2-methyl-N-[(1-octyltriazol-4-yl)methyl]propan-2-amine
CID 66191679
methyl (3R,6R,7S,7aR)-3-tert-butyl-7-hydroxy-6-(hydroxymethyl)-7-methyl-5-oxo-3,6-dihydro-1H-pyrrolo[1,2-c][1,3]oxazole-7a-carboxylate
CID 46704327
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CID 66269808
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CID 66268933
N-[(1-octyltriazol-4-yl)methyl]cyclopropanamine
CID 66193005
N-[(1-pentyltriazol-4-yl)methyl]propan-1-amine
CID 66194122
1-heptyl-4-(3-methylbutyl)triazole
CID 68683945
2-[2-(1-octyltriazol-4-yl)ethyl]propane-1,3-diol
CID 175884654
3-[4-[(hexylamino)methyl]triazol-1-yl]propan-1-ol
CID 66270242
2-amino-3-(1-decyltriazol-4-yl)propanoic acid
CID 116735123
2-(1-heptyltriazol-4-yl)acetic acid
CID 107461252

Frequently Asked Questions

What is the IUPAC name of methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-[6-[4-[[(3-hydroxy-2,2-dimethyldecanoyl)amino]methyl]triazol-1-yl]hex-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-[6-[4-[[(3-hydroxy-2,2-dimethyldecanoyl)amino]methyl]triazol-1-yl]hex-1-ynyl]-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate (CID 46884769) is methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-[6-[4-[[(3-hydroxy-2,2-dimethyldecanoyl)amino]methyl]triazol-1-yl]hex-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-[6-[4-[[(3-hydroxy-2,2-dimethyldecanoyl)amino]methyl]triazol-1-yl]hex-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-[6-[4-[[(3-hydroxy-2,2-dimethyldecanoyl)amino]methyl]triazol-1-yl]hex-1-ynyl]-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is CCCCCCCC(O)C(C)(C)C(=O)NCc1cn(CCCCC#C[C@]2(O)C(C)(C)C(=O)N3[C@@H](C(C)(C)C)OC[C@@]32C(=O)OC)nn1.
What is the InChIKey of methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-[6-[4-[[(3-hydroxy-2,2-dimethyldecanoyl)amino]methyl]triazol-1-yl]hex-1-ynyl]-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate?
The InChIKey is UATLMYPJZDSLRT-OYSDGNABSA-N. The full InChI is InChI=1S/C35H57N5O7/c1-10-11-12-13-16-19-26(41)32(5,6)27(42)36-22-25-23-39(38-37-25)21-18-15-14-17-20-35(45)33(7,8)28(43)40-29(31(2,3)4)47-24-34(35,40)30(44)46-9/h23,26,29,41,45H,10-16,18-19,21-22,24H2,1-9H3,(H,36,42)/t26?,29-,34+,35+/m1/s1.
What are the key properties of methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-[6-[4-[[(3-hydroxy-2,2-dimethyldecanoyl)amino]methyl]triazol-1-yl]hex-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-[6-[4-[[(3-hydroxy-2,2-dimethyldecanoyl)amino]methyl]triazol-1-yl]hex-1-ynyl]-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate has a molecular weight of 659.87 g/mol, XLogP of 3.73, 15 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R,7S,7aR)-3-tert-butyl-7-hydroxy-7-[6-[4-[[(3-hydroxy-2,2-dimethyldecanoyl)amino]methyl]triazol-1-yl]hex-1-ynyl]-6,6-dimethyl-5-oxo-1,3-dihydropyrrolo[1,2-c][1,3]oxazole-7a-carboxylate is sourced from PubChem (CID 46884769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).