(10S,16S)-N-benzyl-2,5-dioxo-4-phosphanyloxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide;ethane

C24H31N4O4P — CID 157171108

About (10S,16S)-N-benzyl-2,5-dioxo-4-phosphanyloxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide;ethane

(10S,16S)-N-benzyl-2,5-dioxo-4-phosphanyloxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide;ethane (PubChem CID 157171108) has the molecular formula C24H31N4O4P and a molecular weight of 470.51 g/mol. Its IUPAC name is (10S,16S)-N-benzyl-2,5-dioxo-4-phosphanyloxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide;ethane.

Molecular Properties

• Compound Name: (10S,16S)-N-benzyl-2,5-dioxo-4-phosphanyloxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide;ethane
• PubChem CID: 157171108
• Molecular Formula: C24H31N4O4P
• Molecular Weight: 470.51 g/mol
• Exact Mass: 470.21
• IUPAC Name: (10S,16S)-N-benzyl-2,5-dioxo-4-phosphanyloxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide;ethane
• SMILES: CC.O=C(NCc1ccccc1)c1cn2c(c(OP)c1=O)C(=O)N1C[C@@H]3CCCCN3[C@@H]1C2
• InChI: InChI=1S/C22H25N4O4P.C2H6/c27-19-16(21(28)23-10-14-6-2-1-3-7-14)12-24-13-17-25-9-5-4-8-15(25)11-26(17)22(29)18(24)20(19)30-31;1-2/h1-3,6-7,12,15,17H,4-5,8-11,13,31H2,(H,23,28);1-2H3/t15-,17-;/m0./s1
• InChIKey: ANLYCOCYRDVCGG-NBLXOJGSSA-N
• XLogP: 2.62
• TPSA: 83.88 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.51
LogP ≤ 5	2.62
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (10S,16S)-N-benzyl-2,5-dioxo-4-phosphanyloxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide;ethane?

The IUPAC name of (10S,16S)-N-benzyl-2,5-dioxo-4-phosphanyloxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide;ethane (CID 157171108) is (10S,16S)-N-benzyl-2,5-dioxo-4-phosphanyloxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide;ethane.

What is the SMILES notation for (10S,16S)-N-benzyl-2,5-dioxo-4-phosphanyloxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide;ethane?

The canonical SMILES for (10S,16S)-N-benzyl-2,5-dioxo-4-phosphanyloxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide;ethane is CC.O=C(NCc1ccccc1)c1cn2c(c(OP)c1=O)C(=O)N1C[C@@H]3CCCCN3[C@@H]1C2.

What is the InChIKey of (10S,16S)-N-benzyl-2,5-dioxo-4-phosphanyloxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide;ethane?

The InChIKey is ANLYCOCYRDVCGG-NBLXOJGSSA-N. The full InChI is InChI=1S/C22H25N4O4P.C2H6/c27-19-16(21(28)23-10-14-6-2-1-3-7-14)12-24-13-17-25-9-5-4-8-15(25)11-26(17)22(29)18(24)20(19)30-31;1-2/h1-3,6-7,12,15,17H,4-5,8-11,13,31H2,(H,23,28);1-2H3/t15-,17-;/m0./s1.

What are the key properties of (10S,16S)-N-benzyl-2,5-dioxo-4-phosphanyloxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide;ethane?

(10S,16S)-N-benzyl-2,5-dioxo-4-phosphanyloxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide;ethane has a molecular weight of 470.51 g/mol, XLogP of 2.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (10S,16S)-N-benzyl-2,5-dioxo-4-phosphanyloxy-1,8,11-triazatetracyclo[8.7.0.03,8.011,16]heptadeca-3,6-diene-6-carboxamide;ethane is sourced from PubChem (CID 157171108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).