[[2-[[(3S,6S,10aS)-3-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

C28H37F2N4O7PS — CID 166754520

IUPAC[[2-[[(3S,6S,10aS)-3-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
SMILESCC(C)[C@H](CCC(N)=O)NC(=O)[C@@H]1CC[C@@H]2CCCC[C@H](NC(=O)c3cc4cc(C(F)(F)P(=O)(O)O)ccc4s3)C(=O)N21
InChIInChI=1S/C28H37F2N4O7PS/c1-15(2)19(9-12-24(31)35)32-25(36)21-10-8-18-5-3-4-6-20(27(38)34(18)21)33-26(37)23-14-16-13-17(7-11-22(16)43-23)28(29,30)42(39,40)41/h7,11,13-15,18-21H,3-6,8-10,12H2,1-2H3,(H2,31,35)(H,32,36)(H,33,37)(H2,39,40,41)/t18-,19-,20-,21-/m0/s1
InChIKeyOVAGWADFCYGIOX-TUFLPTIASA-N
MW642.66 g/mol
LogP3.57
Rot. Bonds10

About [[2-[[(3S,6S,10aS)-3-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(3S,6S,10aS)-3-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 166754520) has the molecular formula C28H37F2N4O7PS and a molecular weight of 642.66 g/mol. Its IUPAC name is [[2-[[(3S,6S,10aS)-3-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

Compound Name[[2-[[(3S,6S,10aS)-3-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
PubChem CID166754520
Molecular FormulaC28H37F2N4O7PS
Molecular Weight642.66 g/mol
Exact Mass642.21
IUPAC Name[[2-[[(3S,6S,10aS)-3-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
SMILESCC(C)[C@H](CCC(N)=O)NC(=O)[C@@H]1CC[C@@H]2CCCC[C@H](NC(=O)c3cc4cc(C(F)(F)P(=O)(O)O)ccc4s3)C(=O)N21
InChIInChI=1S/C28H37F2N4O7PS/c1-15(2)19(9-12-24(31)35)32-25(36)21-10-8-18-5-3-4-6-20(27(38)34(18)21)33-26(37)23-14-16-13-17(7-11-22(16)43-23)28(29,30)42(39,40)41/h7,11,13-15,18-21H,3-6,8-10,12H2,1-2H3,(H2,31,35)(H,32,36)(H,33,37)(H2,39,40,41)/t18-,19-,20-,21-/m0/s1
InChIKeyOVAGWADFCYGIOX-TUFLPTIASA-N
XLogP3.57
TPSA179.13 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.66
LogP ≤ 53.57
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [[2-[[(3S,6S,10aS)-3-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
The IUPAC name of [[2-[[(3S,6S,10aS)-3-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 166754520) is [[2-[[(3S,6S,10aS)-3-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.
What is the SMILES notation for [[2-[[(3S,6S,10aS)-3-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
The canonical SMILES for [[2-[[(3S,6S,10aS)-3-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is CC(C)[C@H](CCC(N)=O)NC(=O)[C@@H]1CC[C@@H]2CCCC[C@H](NC(=O)c3cc4cc(C(F)(F)P(=O)(O)O)ccc4s3)C(=O)N21.
What is the InChIKey of [[2-[[(3S,6S,10aS)-3-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
The InChIKey is OVAGWADFCYGIOX-TUFLPTIASA-N. The full InChI is InChI=1S/C28H37F2N4O7PS/c1-15(2)19(9-12-24(31)35)32-25(36)21-10-8-18-5-3-4-6-20(27(38)34(18)21)33-26(37)23-14-16-13-17(7-11-22(16)43-23)28(29,30)42(39,40)41/h7,11,13-15,18-21H,3-6,8-10,12H2,1-2H3,(H2,31,35)(H,32,36)(H,33,37)(H2,39,40,41)/t18-,19-,20-,21-/m0/s1.
What are the key properties of [[2-[[(3S,6S,10aS)-3-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?
[[2-[[(3S,6S,10aS)-3-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 642.66 g/mol, XLogP of 3.57, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[[(3S,6S,10aS)-3-[[(3S)-6-amino-2-methyl-6-oxohexan-3-yl]carbamoyl]-5-oxo-2,3,6,7,8,9,10,10a-octahydro-1H-pyrrolo[1,2-a]azocin-6-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 166754520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).