benzyl (8S,11S,14S)-5-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-17-phenylmethoxy-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate

C40H46N4O5 — CID 59839937

About benzyl (8S,11S,14S)-5-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-17-phenylmethoxy-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate

benzyl (8S,11S,14S)-5-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-17-phenylmethoxy-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate (PubChem CID 59839937) has the molecular formula C40H46N4O5 and a molecular weight of 662.83 g/mol. Its IUPAC name is benzyl (8S,11S,14S)-5-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-17-phenylmethoxy-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate.

Molecular Properties

• Compound Name: benzyl (8S,11S,14S)-5-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-17-phenylmethoxy-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate
• PubChem CID: 59839937
• Molecular Formula: C40H46N4O5
• Molecular Weight: 662.83 g/mol
• Exact Mass: 662.35
• IUPAC Name: benzyl (8S,11S,14S)-5-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-17-phenylmethoxy-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate
• SMILES: CNCCC[C@@H]1NC(=O)[C@@H](NC)Cc2cc(ccc2OCc2ccccc2)-c2ccc(C)c(c2)C[C@@H](C(=O)OCc2ccccc2)NC1=O
• InChI: InChI=1S/C40H46N4O5/c1-27-16-17-30-21-32(27)23-36(40(47)49-26-29-13-8-5-9-14-29)44-38(45)34(15-10-20-41-2)43-39(46)35(42-3)24-33-22-31(30)18-19-37(33)48-25-28-11-6-4-7-12-28/h4-9,11-14,16-19,21-22,34-36,41-42H,10,15,20,23-26H2,1-3H3,(H,43,46)(H,44,45)/t34-,35-,36-/m0/s1
• InChIKey: IAFOFHMFXQGRQW-KVBYWJEESA-N
• XLogP: 4.64
• TPSA: 117.79 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.83
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl (8S,11S,14S)-5-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-17-phenylmethoxy-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate?

The IUPAC name of benzyl (8S,11S,14S)-5-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-17-phenylmethoxy-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate (CID 59839937) is benzyl (8S,11S,14S)-5-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-17-phenylmethoxy-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate.

What is the SMILES notation for benzyl (8S,11S,14S)-5-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-17-phenylmethoxy-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate?

The canonical SMILES for benzyl (8S,11S,14S)-5-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-17-phenylmethoxy-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate is CNCCC[C@@H]1NC(=O)[C@@H](NC)Cc2cc(ccc2OCc2ccccc2)-c2ccc(C)c(c2)C[C@@H](C(=O)OCc2ccccc2)NC1=O.

What is the InChIKey of benzyl (8S,11S,14S)-5-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-17-phenylmethoxy-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate?

The InChIKey is IAFOFHMFXQGRQW-KVBYWJEESA-N. The full InChI is InChI=1S/C40H46N4O5/c1-27-16-17-30-21-32(27)23-36(40(47)49-26-29-13-8-5-9-14-29)44-38(45)34(15-10-20-41-2)43-39(46)35(42-3)24-33-22-31(30)18-19-37(33)48-25-28-11-6-4-7-12-28/h4-9,11-14,16-19,21-22,34-36,41-42H,10,15,20,23-26H2,1-3H3,(H,43,46)(H,44,45)/t34-,35-,36-/m0/s1.

What are the key properties of benzyl (8S,11S,14S)-5-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-17-phenylmethoxy-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate?

benzyl (8S,11S,14S)-5-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-17-phenylmethoxy-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate has a molecular weight of 662.83 g/mol, XLogP of 4.64, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (8S,11S,14S)-5-methyl-14-(methylamino)-11-[3-(methylamino)propyl]-10,13-dioxo-17-phenylmethoxy-9,12-diazatricyclo[14.3.1.12,6]henicosa-1(20),2(21),3,5,16,18-hexaene-8-carboxylate is sourced from PubChem (CID 59839937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).