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

C25H42N4O7 — CID 171790011

IUPACmethyl (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
SMILESCOC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)CC(C)C)C[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C25H42N4O7/c1-15(2)13-20(30)28-12-11-17-9-10-19(23(33)35-8)29(17)22(32)18(14-28)26-21(31)16(3)27(7)24(34)36-25(4,5)6/h15-19H,9-14H2,1-8H3,(H,26,31)/t16-,17+,18-,19-/m0/s1
InChIKeyXLUVTKLOMWIQBO-RDGPPVDQSA-N
MW510.63 g/mol
LogP1.54
Rot. Bonds6

About 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

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 (PubChem CID 171790011) has the molecular formula C25H42N4O7 and a molecular weight of 510.63 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl (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
PubChem CID171790011
Molecular FormulaC25H42N4O7
Molecular Weight510.63 g/mol
Exact Mass510.31
IUPAC Namemethyl (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
SMILESCOC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)CC(C)C)C[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N21
InChIInChI=1S/C25H42N4O7/c1-15(2)13-20(30)28-12-11-17-9-10-19(23(33)35-8)29(17)22(32)18(14-28)26-21(31)16(3)27(7)24(34)36-25(4,5)6/h15-19H,9-14H2,1-8H3,(H,26,31)/t16-,17+,18-,19-/m0/s1
InChIKeyXLUVTKLOMWIQBO-RDGPPVDQSA-N
XLogP1.54
TPSA125.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.63
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)[C@@H]1CC[C@@H]2CCN(C(=O)CC(C)C)C[C@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(=O)N21.
What is the InChIKey of 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?
The InChIKey is XLUVTKLOMWIQBO-RDGPPVDQSA-N. The full InChI is InChI=1S/C25H42N4O7/c1-15(2)13-20(30)28-12-11-17-9-10-19(23(33)35-8)29(17)22(32)18(14-28)26-21(31)16(3)27(7)24(34)36-25(4,5)6/h15-19H,9-14H2,1-8H3,(H,26,31)/t16-,17+,18-,19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 510.63 g/mol, XLogP of 1.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 171790011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).