benzyl-[(1S,4S,6R,14S)-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadecan-4-yl]phosphinic acid

C28H39F3N3O5P — CID 71035624

About benzyl-[(1S,4S,6R,14S)-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadecan-4-yl]phosphinic acid

benzyl-[(1S,4S,6R,14S)-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadecan-4-yl]phosphinic acid (PubChem CID 71035624) has the molecular formula C28H39F3N3O5P and a molecular weight of 585.60 g/mol. Its IUPAC name is benzyl-[(1S,4S,6R,14S)-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadecan-4-yl]phosphinic acid.

Molecular Properties

• Compound Name: benzyl-[(1S,4S,6R,14S)-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadecan-4-yl]phosphinic acid
• PubChem CID: 71035624
• Molecular Formula: C28H39F3N3O5P
• Molecular Weight: 585.60 g/mol
• Exact Mass: 585.26
• IUPAC Name: benzyl-[(1S,4S,6R,14S)-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadecan-4-yl]phosphinic acid
• SMILES: O=C(CCC(F)(F)F)N[C@H]1CCCCCCC[C@@H]2C[C@@]2(P(=O)(O)Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O
• InChI: InChI=1S/C28H39F3N3O5P/c29-28(30,31)16-15-24(35)32-22-13-8-3-1-2-7-12-21-18-27(21,40(38,39)19-20-10-5-4-6-11-20)33-25(36)23-14-9-17-34(23)26(22)37/h4-6,10-11,21-23H,1-3,7-9,12-19H2,(H,32,35)(H,33,36)(H,38,39)/t21-,22+,23+,27+/m1/s1
• InChIKey: MSGHMVHZZNCDJB-GGLGADRISA-N
• XLogP: 4.85
• TPSA: 115.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.60
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl-[(1S,4S,6R,14S)-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadecan-4-yl]phosphinic acid?

The IUPAC name of benzyl-[(1S,4S,6R,14S)-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadecan-4-yl]phosphinic acid (CID 71035624) is benzyl-[(1S,4S,6R,14S)-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadecan-4-yl]phosphinic acid.

What is the SMILES notation for benzyl-[(1S,4S,6R,14S)-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadecan-4-yl]phosphinic acid?

The canonical SMILES for benzyl-[(1S,4S,6R,14S)-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadecan-4-yl]phosphinic acid is O=C(CCC(F)(F)F)N[C@H]1CCCCCCC[C@@H]2C[C@@]2(P(=O)(O)Cc2ccccc2)NC(=O)[C@@H]2CCCN2C1=O.

What is the InChIKey of benzyl-[(1S,4S,6R,14S)-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadecan-4-yl]phosphinic acid?

The InChIKey is MSGHMVHZZNCDJB-GGLGADRISA-N. The full InChI is InChI=1S/C28H39F3N3O5P/c29-28(30,31)16-15-24(35)32-22-13-8-3-1-2-7-12-21-18-27(21,40(38,39)19-20-10-5-4-6-11-20)33-25(36)23-14-9-17-34(23)26(22)37/h4-6,10-11,21-23H,1-3,7-9,12-19H2,(H,32,35)(H,33,36)(H,38,39)/t21-,22+,23+,27+/m1/s1.

What are the key properties of benzyl-[(1S,4S,6R,14S)-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadecan-4-yl]phosphinic acid?

benzyl-[(1S,4S,6R,14S)-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadecan-4-yl]phosphinic acid has a molecular weight of 585.60 g/mol, XLogP of 4.85, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl-[(1S,4S,6R,14S)-2,15-dioxo-14-(4,4,4-trifluorobutanoylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadecan-4-yl]phosphinic acid is sourced from PubChem (CID 71035624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).