[[2-[[(5S,8S,10aR)-3-acetyl-8-[[(3S)-6-amino-2-methylhept-6-en-3-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

C30H40F2N5O7PS — CID 174168583

About [[2-[[(5S,8S,10aR)-3-acetyl-8-[[(3S)-6-amino-2-methylhept-6-en-3-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid

[[2-[[(5S,8S,10aR)-3-acetyl-8-[[(3S)-6-amino-2-methylhept-6-en-3-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (PubChem CID 174168583) has the molecular formula C30H40F2N5O7PS and a molecular weight of 683.72 g/mol. Its IUPAC name is [[2-[[(5S,8S,10aR)-3-acetyl-8-[[(3S)-6-amino-2-methylhept-6-en-3-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

Molecular Properties

• Compound Name: [[2-[[(5S,8S,10aR)-3-acetyl-8-[[(3S)-6-amino-2-methylhept-6-en-3-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• PubChem CID: 174168583
• Molecular Formula: C30H40F2N5O7PS
• Molecular Weight: 683.72 g/mol
• Exact Mass: 683.24
• IUPAC Name: [[2-[[(5S,8S,10aR)-3-acetyl-8-[[(3S)-6-amino-2-methylhept-6-en-3-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid
• SMILES: C=C(N)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCN(C(C)=O)C[C@H](NC(=O)c3cc4cc(C(F)(F)P(=O)(O)O)ccc4s3)C(=O)N21)C(C)C
• InChI: InChI=1S/C30H40F2N5O7PS/c1-16(2)22(8-5-17(3)33)34-27(39)24-9-7-21-11-12-36(18(4)38)15-23(29(41)37(21)24)35-28(40)26-14-19-13-20(6-10-25(19)46-26)30(31,32)45(42,43)44/h6,10,13-14,16,21-24H,3,5,7-9,11-12,15,33H2,1-2,4H3,(H,34,39)(H,35,40)(H2,42,43,44)/t21-,22+,23+,24+/m1/s1
• InChIKey: AFCBCKVCZOMFTD-SBFWRKJZSA-N
• XLogP: 3.23
• TPSA: 182.37 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	683.72
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[2-[[(5S,8S,10aR)-3-acetyl-8-[[(3S)-6-amino-2-methylhept-6-en-3-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The IUPAC name of [[2-[[(5S,8S,10aR)-3-acetyl-8-[[(3S)-6-amino-2-methylhept-6-en-3-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid (CID 174168583) is [[2-[[(5S,8S,10aR)-3-acetyl-8-[[(3S)-6-amino-2-methylhept-6-en-3-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid.

What is the SMILES notation for [[2-[[(5S,8S,10aR)-3-acetyl-8-[[(3S)-6-amino-2-methylhept-6-en-3-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The canonical SMILES for [[2-[[(5S,8S,10aR)-3-acetyl-8-[[(3S)-6-amino-2-methylhept-6-en-3-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is C=C(N)CC[C@H](NC(=O)[C@@H]1CC[C@@H]2CCN(C(C)=O)C[C@H](NC(=O)c3cc4cc(C(F)(F)P(=O)(O)O)ccc4s3)C(=O)N21)C(C)C.

What is the InChIKey of [[2-[[(5S,8S,10aR)-3-acetyl-8-[[(3S)-6-amino-2-methylhept-6-en-3-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

The InChIKey is AFCBCKVCZOMFTD-SBFWRKJZSA-N. The full InChI is InChI=1S/C30H40F2N5O7PS/c1-16(2)22(8-5-17(3)33)34-27(39)24-9-7-21-11-12-36(18(4)38)15-23(29(41)37(21)24)35-28(40)26-14-19-13-20(6-10-25(19)46-26)30(31,32)45(42,43)44/h6,10,13-14,16,21-24H,3,5,7-9,11-12,15,33H2,1-2,4H3,(H,34,39)(H,35,40)(H2,42,43,44)/t21-,22+,23+,24+/m1/s1.

What are the key properties of [[2-[[(5S,8S,10aR)-3-acetyl-8-[[(3S)-6-amino-2-methylhept-6-en-3-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid?

[[2-[[(5S,8S,10aR)-3-acetyl-8-[[(3S)-6-amino-2-methylhept-6-en-3-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid has a molecular weight of 683.72 g/mol, XLogP of 3.23, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [[2-[[(5S,8S,10aR)-3-acetyl-8-[[(3S)-6-amino-2-methylhept-6-en-3-yl]carbamoyl]-6-oxo-1,2,4,5,8,9,10,10a-octahydropyrrolo[1,2-a][1,5]diazocin-5-yl]carbamoyl]-1-benzothiophen-5-yl]-difluoromethyl]phosphonic acid is sourced from PubChem (CID 174168583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).