dibenzyl (2S)-2-[3-[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl-dimethylgermyl]propanoylamino]pentanedioate

C46H49GeN3O9 — CID 25261085

About dibenzyl (2S)-2-[3-[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl-dimethylgermyl]propanoylamino]pentanedioate

dibenzyl (2S)-2-[3-[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl-dimethylgermyl]propanoylamino]pentanedioate (PubChem CID 25261085) has the molecular formula C46H49GeN3O9 and a molecular weight of 860.52 g/mol. Its IUPAC name is dibenzyl (2S)-2-[3-[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl-dimethylgermyl]propanoylamino]pentanedioate.

Molecular Properties

• Compound Name: dibenzyl (2S)-2-[3-[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl-dimethylgermyl]propanoylamino]pentanedioate
• PubChem CID: 25261085
• Molecular Formula: C46H49GeN3O9
• Molecular Weight: 860.52 g/mol
• Exact Mass: 861.27
• IUPAC Name: dibenzyl (2S)-2-[3-[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl-dimethylgermyl]propanoylamino]pentanedioate
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CC[Ge](C)(C)CCC(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C46H49GeN3O9/c1-4-46(56)36-25-39-42-34(26-50(39)43(53)35(36)29-59-45(46)55)32(33-17-11-12-18-37(33)49-42)21-23-47(2,3)24-22-40(51)48-38(44(54)58-28-31-15-9-6-10-16-31)19-20-41(52)57-27-30-13-7-5-8-14-30/h5-18,25,38,56H,4,19-24,26-29H2,1-3H3,(H,48,51)/t38-,46-/m0/s1
• InChIKey: FPEPNNPNBWVLPE-DWASKABQSA-N
• XLogP: 6.47
• TPSA: 163.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	860.52
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dibenzyl (2S)-2-[3-[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl-dimethylgermyl]propanoylamino]pentanedioate?

The IUPAC name of dibenzyl (2S)-2-[3-[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl-dimethylgermyl]propanoylamino]pentanedioate (CID 25261085) is dibenzyl (2S)-2-[3-[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl-dimethylgermyl]propanoylamino]pentanedioate.

What is the SMILES notation for dibenzyl (2S)-2-[3-[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl-dimethylgermyl]propanoylamino]pentanedioate?

The canonical SMILES for dibenzyl (2S)-2-[3-[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl-dimethylgermyl]propanoylamino]pentanedioate is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2CC[Ge](C)(C)CCC(=O)N[C@@H](CCC(=O)OCc1ccccc1)C(=O)OCc1ccccc1.

What is the InChIKey of dibenzyl (2S)-2-[3-[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl-dimethylgermyl]propanoylamino]pentanedioate?

The InChIKey is FPEPNNPNBWVLPE-DWASKABQSA-N. The full InChI is InChI=1S/C46H49GeN3O9/c1-4-46(56)36-25-39-42-34(26-50(39)43(53)35(36)29-59-45(46)55)32(33-17-11-12-18-37(33)49-42)21-23-47(2,3)24-22-40(51)48-38(44(54)58-28-31-15-9-6-10-16-31)19-20-41(52)57-27-30-13-7-5-8-14-30/h5-18,25,38,56H,4,19-24,26-29H2,1-3H3,(H,48,51)/t38-,46-/m0/s1.

What are the key properties of dibenzyl (2S)-2-[3-[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl-dimethylgermyl]propanoylamino]pentanedioate?

dibenzyl (2S)-2-[3-[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl-dimethylgermyl]propanoylamino]pentanedioate has a molecular weight of 860.52 g/mol, XLogP of 6.47, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dibenzyl (2S)-2-[3-[2-[(19S)-19-ethyl-19-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4,6,8,10,15(20)-heptaen-10-yl]ethyl-dimethylgermyl]propanoylamino]pentanedioate is sourced from PubChem (CID 25261085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).