methyl (5S,8S,10aR)-3-(3-methylbutanoyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate

C21H35N3O6 — CID 53486800

IUPACmethyl (5S,8S,10aR)-3-(3-methylbutanoyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)CC(C)C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C21H35N3O6/c1-13(2)11-17(25)23-10-9-14-7-8-16(19(27)29-6)24(14)18(26)15(12-23)22-20(28)30-21(3,4)5/h13-16H,7-12H2,1-6H3,(H,22,28)/t14-,15+,16+/m1/s1
InChIKeyRFRWFEXHZOYKIQ-PMPSAXMXSA-N
MW425.53 g/mol
LogP1.69
Rot. Bonds4

About methyl (5S,8S,10aR)-3-(3-methylbutanoyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate

methyl (5S,8S,10aR)-3-(3-methylbutanoyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate (PubChem CID 53486800) has the molecular formula C21H35N3O6 and a molecular weight of 425.53 g/mol. Its IUPAC name is methyl (5S,8S,10aR)-3-(3-methylbutanoyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate.

Molecular Properties

Compound Namemethyl (5S,8S,10aR)-3-(3-methylbutanoyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate
PubChem CID53486800
Molecular FormulaC21H35N3O6
Molecular Weight425.53 g/mol
Exact Mass425.25
IUPAC Namemethyl (5S,8S,10aR)-3-(3-methylbutanoyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)CC(C)C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C21H35N3O6/c1-13(2)11-17(25)23-10-9-14-7-8-16(19(27)29-6)24(14)18(26)15(12-23)22-20(28)30-21(3,4)5/h13-16H,7-12H2,1-6H3,(H,22,28)/t14-,15+,16+/m1/s1
InChIKeyRFRWFEXHZOYKIQ-PMPSAXMXSA-N
XLogP1.69
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl (5S,8S,10aR)-3-(3-methylbutanoyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate with MolForge

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Related Compounds

methyl (5S,8S,10aR)-3-(3-methylbutanoyl)-5-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate
CID 171790011
dimethyl (5S,8S,10aR)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-3,8-dicarboxylate
CID 155152627
tert-butyl N-[(5S,8S,10aR)-3-(3-methylbutanoyl)-6-oxo-8-[[(1R)-1-phenylprop-2-ynyl]carbamoyl]-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate
CID 52951441
(5S,8S,10aR)-3-(2-fluoroacetyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid
CID 171790115
methyl (3S,6S,8R,10aR)-8-hydroxy-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocine-3-carboxylate
CID 168982227
methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-1,2,3,6,7,10,11,11a-octahydropyrrolo[1,2-e][1,5]diazonine-3-carboxylate
CID 77469818
methyl (3S,6S,10aR)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,9-dioxo-1,2,3,6,7,8,10,10a-octahydropyrrolo[1,2-a]azocine-3-carboxylate
CID 168980503
(5S,8S,10aR)-3-(cyclohexylcarbamoyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylic acid
CID 171790368
methyl (2S,5S,8aS)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizine-5-carboxylate
CID 12017932
methyl (1R,3R,5S,7S,10S)-7-[(2-methylpropan-2-yl)oxycarbonylamino]-8-oxo-4-oxa-9-azatricyclo[7.3.0.03,5]dodecane-10-carboxylate
CID 168981725
tert-butyl N-[8-methyl-3-(2-methylpropanoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamate;formic acid
CID 156858780
6-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-2,3,6,7,8,8a-hexahydro-1H-indolizine-3-carboxylic acid
CID 59256455

Frequently Asked Questions

What is the IUPAC name of methyl (5S,8S,10aR)-3-(3-methylbutanoyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate?
The IUPAC name of methyl (5S,8S,10aR)-3-(3-methylbutanoyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate (CID 53486800) is methyl (5S,8S,10aR)-3-(3-methylbutanoyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate.
What is the SMILES notation for methyl (5S,8S,10aR)-3-(3-methylbutanoyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate?
The canonical SMILES for methyl (5S,8S,10aR)-3-(3-methylbutanoyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate is COC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)CC(C)C)C[C@H](NC(=O)OC(C)(C)C)C(=O)N21.
What is the InChIKey of methyl (5S,8S,10aR)-3-(3-methylbutanoyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate?
The InChIKey is RFRWFEXHZOYKIQ-PMPSAXMXSA-N. The full InChI is InChI=1S/C21H35N3O6/c1-13(2)11-17(25)23-10-9-14-7-8-16(19(27)29-6)24(14)18(26)15(12-23)22-20(28)30-21(3,4)5/h13-16H,7-12H2,1-6H3,(H,22,28)/t14-,15+,16+/m1/s1.
What are the key properties of methyl (5S,8S,10aR)-3-(3-methylbutanoyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate?
methyl (5S,8S,10aR)-3-(3-methylbutanoyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate has a molecular weight of 425.53 g/mol, XLogP of 1.69, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (5S,8S,10aR)-3-(3-methylbutanoyl)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocine-8-carboxylate is sourced from PubChem (CID 53486800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).