[[2-[[(3S,6S,10aS)-3-[3-(4-methylpyrazol-1-yl)azetidine-1-carbonyl]-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

C28H32F2N5O6PS — CID 168980988

IUPAC[[2-[[(3S,6S,10aS)-3-[3-(4-methylpyrazol-1-yl)azetidine-1-carbonyl]-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
SMILESCc1cnn(C2CN(C(=O)[C@@H]3CC[C@@H]4CCCC[C@H](NC(=O)c5cc6cc(C(F)(F)P(=O)(O)O)ccc6s5)C(=O)N43)C2)c1
InChIInChI=1S/C28H32F2N5O6PS/c1-16-12-31-34(13-16)20-14-33(15-20)27(38)22-8-7-19-4-2-3-5-21(26(37)35(19)22)32-25(36)24-11-17-10-18(6-9-23(17)43-24)28(29,30)42(39,40)41/h6,9-13,19-22H,2-5,7-8,14-15H2,1H3,(H,32,36)(H2,39,40,41)/t19-,21-,22-/m0/s1
InChIKeyPDZMDUPOENUNMP-BVSLBCMMSA-N
MW635.63 g/mol
LogP3.75
Rot. Bonds6

About [[2-[[(3S,6S,10aS)-3-[3-(4-methylpyrazol-1-yl)azetidine-1-carbonyl]-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-[3-(4-methylpyrazol-1-yl)azetidine-1-carbonyl]-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 168980988) has the molecular formula C28H32F2N5O6PS and a molecular weight of 635.63 g/mol. Its IUPAC name is [[2-[[(3S,6S,10aS)-3-[3-(4-methylpyrazol-1-yl)azetidine-1-carbonyl]-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-[3-(4-methylpyrazol-1-yl)azetidine-1-carbonyl]-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 CID168980988
Molecular FormulaC28H32F2N5O6PS
Molecular Weight635.63 g/mol
Exact Mass635.18
IUPAC Name[[2-[[(3S,6S,10aS)-3-[3-(4-methylpyrazol-1-yl)azetidine-1-carbonyl]-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
SMILESCc1cnn(C2CN(C(=O)[C@@H]3CC[C@@H]4CCCC[C@H](NC(=O)c5cc6cc(C(F)(F)P(=O)(O)O)ccc6s5)C(=O)N43)C2)c1
InChIInChI=1S/C28H32F2N5O6PS/c1-16-12-31-34(13-16)20-14-33(15-20)27(38)22-8-7-19-4-2-3-5-21(26(37)35(19)22)32-25(36)24-11-17-10-18(6-9-23(17)43-24)28(29,30)42(39,40)41/h6,9-13,19-22H,2-5,7-8,14-15H2,1H3,(H,32,36)(H2,39,40,41)/t19-,21-,22-/m0/s1
InChIKeyPDZMDUPOENUNMP-BVSLBCMMSA-N
XLogP3.75
TPSA145.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500635.63
LogP ≤ 53.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze [[2-[[(3S,6S,10aS)-3-[3-(4-methylpyrazol-1-yl)azetidine-1-carbonyl]-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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [[2-[[(3S,6S,10aS)-3-[3-(4-methylpyrazol-1-yl)azetidine-1-carbonyl]-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-[3-(4-methylpyrazol-1-yl)azetidine-1-carbonyl]-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 168980988) is [[2-[[(3S,6S,10aS)-3-[3-(4-methylpyrazol-1-yl)azetidine-1-carbonyl]-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-[3-(4-methylpyrazol-1-yl)azetidine-1-carbonyl]-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-[3-(4-methylpyrazol-1-yl)azetidine-1-carbonyl]-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 Cc1cnn(C2CN(C(=O)[C@@H]3CC[C@@H]4CCCC[C@H](NC(=O)c5cc6cc(C(F)(F)P(=O)(O)O)ccc6s5)C(=O)N43)C2)c1.
What is the InChIKey of [[2-[[(3S,6S,10aS)-3-[3-(4-methylpyrazol-1-yl)azetidine-1-carbonyl]-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 PDZMDUPOENUNMP-BVSLBCMMSA-N. The full InChI is InChI=1S/C28H32F2N5O6PS/c1-16-12-31-34(13-16)20-14-33(15-20)27(38)22-8-7-19-4-2-3-5-21(26(37)35(19)22)32-25(36)24-11-17-10-18(6-9-23(17)43-24)28(29,30)42(39,40)41/h6,9-13,19-22H,2-5,7-8,14-15H2,1H3,(H,32,36)(H2,39,40,41)/t19-,21-,22-/m0/s1.
What are the key properties of [[2-[[(3S,6S,10aS)-3-[3-(4-methylpyrazol-1-yl)azetidine-1-carbonyl]-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-[3-(4-methylpyrazol-1-yl)azetidine-1-carbonyl]-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 635.63 g/mol, XLogP of 3.75, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[2-[[(3S,6S,10aS)-3-[3-(4-methylpyrazol-1-yl)azetidine-1-carbonyl]-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 168980988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).