[5-[[(8S,10aR)-3-acetyl-8-(methylcarbamoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]cyclooctanecarbonyl]phosphonous acid

C23H37N4O7P — CID 166754452

IUPAC[5-[[(8S,10aR)-3-acetyl-8-(methylcarbamoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]cyclooctanecarbonyl]phosphonous acid
SMILESCNC(=O)[C@@H]1CC[C@@H]2CCN(C(C)=O)CC(NC(=O)C3CCCC(C(=O)P(O)O)CCC3)C(=O)N21
InChIInChI=1S/C23H37N4O7P/c1-14(28)26-12-11-17-9-10-19(21(30)24-2)27(17)22(31)18(13-26)25-20(29)15-5-3-7-16(8-4-6-15)23(32)35(33)34/h15-19,33-34H,3-13H2,1-2H3,(H,24,30)(H,25,29)/t15?,16?,17-,18?,19+/m1/s1
InChIKeyKQOCPPOUHNTVDH-ORAQKYPQSA-N
MW512.54 g/mol
LogP0.24
Rot. Bonds5

About [5-[[(8S,10aR)-3-acetyl-8-(methylcarbamoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]cyclooctanecarbonyl]phosphonous acid

[5-[[(8S,10aR)-3-acetyl-8-(methylcarbamoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]cyclooctanecarbonyl]phosphonous acid (PubChem CID 166754452) has the molecular formula C23H37N4O7P and a molecular weight of 512.54 g/mol. Its IUPAC name is [5-[[(8S,10aR)-3-acetyl-8-(methylcarbamoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]cyclooctanecarbonyl]phosphonous acid.

Molecular Properties

Compound Name[5-[[(8S,10aR)-3-acetyl-8-(methylcarbamoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]cyclooctanecarbonyl]phosphonous acid
PubChem CID166754452
Molecular FormulaC23H37N4O7P
Molecular Weight512.54 g/mol
Exact Mass512.24
IUPAC Name[5-[[(8S,10aR)-3-acetyl-8-(methylcarbamoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]cyclooctanecarbonyl]phosphonous acid
SMILESCNC(=O)[C@@H]1CC[C@@H]2CCN(C(C)=O)CC(NC(=O)C3CCCC(C(=O)P(O)O)CCC3)C(=O)N21
InChIInChI=1S/C23H37N4O7P/c1-14(28)26-12-11-17-9-10-19(21(30)24-2)27(17)22(31)18(13-26)25-20(29)15-5-3-7-16(8-4-6-15)23(32)35(33)34/h15-19,33-34H,3-13H2,1-2H3,(H,24,30)(H,25,29)/t15?,16?,17-,18?,19+/m1/s1
InChIKeyKQOCPPOUHNTVDH-ORAQKYPQSA-N
XLogP0.24
TPSA156.35 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.54
LogP ≤ 50.24
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [5-[[(8S,10aR)-3-acetyl-8-(methylcarbamoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]cyclooctanecarbonyl]phosphonous acid with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of [5-[[(8S,10aR)-3-acetyl-8-(methylcarbamoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]cyclooctanecarbonyl]phosphonous acid?
The IUPAC name of [5-[[(8S,10aR)-3-acetyl-8-(methylcarbamoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]cyclooctanecarbonyl]phosphonous acid (CID 166754452) is [5-[[(8S,10aR)-3-acetyl-8-(methylcarbamoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]cyclooctanecarbonyl]phosphonous acid.
What is the SMILES notation for [5-[[(8S,10aR)-3-acetyl-8-(methylcarbamoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]cyclooctanecarbonyl]phosphonous acid?
The canonical SMILES for [5-[[(8S,10aR)-3-acetyl-8-(methylcarbamoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]cyclooctanecarbonyl]phosphonous acid is CNC(=O)[C@@H]1CC[C@@H]2CCN(C(C)=O)CC(NC(=O)C3CCCC(C(=O)P(O)O)CCC3)C(=O)N21.
What is the InChIKey of [5-[[(8S,10aR)-3-acetyl-8-(methylcarbamoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]cyclooctanecarbonyl]phosphonous acid?
The InChIKey is KQOCPPOUHNTVDH-ORAQKYPQSA-N. The full InChI is InChI=1S/C23H37N4O7P/c1-14(28)26-12-11-17-9-10-19(21(30)24-2)27(17)22(31)18(13-26)25-20(29)15-5-3-7-16(8-4-6-15)23(32)35(33)34/h15-19,33-34H,3-13H2,1-2H3,(H,24,30)(H,25,29)/t15?,16?,17-,18?,19+/m1/s1.
What are the key properties of [5-[[(8S,10aR)-3-acetyl-8-(methylcarbamoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]cyclooctanecarbonyl]phosphonous acid?
[5-[[(8S,10aR)-3-acetyl-8-(methylcarbamoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]cyclooctanecarbonyl]phosphonous acid has a molecular weight of 512.54 g/mol, XLogP of 0.24, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-[[(8S,10aR)-3-acetyl-8-(methylcarbamoyl)-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]cyclooctanecarbonyl]phosphonous acid is sourced from PubChem (CID 166754452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).