(10-ethyl-19-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 2-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidine-1-carbonyl]piperidine-1-carboxylate

C54H58N8O10 — CID 138526309

About (10-ethyl-19-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 2-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidine-1-carbonyl]piperidine-1-carboxylate

(10-ethyl-19-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 2-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidine-1-carbonyl]piperidine-1-carboxylate (PubChem CID 138526309) has the molecular formula C54H58N8O10 and a molecular weight of 979.10 g/mol. Its IUPAC name is (10-ethyl-19-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 2-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidine-1-carbonyl]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: (10-ethyl-19-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 2-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidine-1-carbonyl]piperidine-1-carboxylate
• PubChem CID: 138526309
• Molecular Formula: C54H58N8O10
• Molecular Weight: 979.10 g/mol
• Exact Mass: 978.43
• IUPAC Name: (10-ethyl-19-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 2-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidine-1-carbonyl]piperidine-1-carboxylate
• SMILES: [H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc2c(ccn2CCC2CCN(C(=O)C3CCCCN3C(=O)Oc3ccc4nc5c(c(CC)c4c3)Cn3c-5cc4c(c3=O)COC(=O)C4OC)CC2)c1
• InChI: InChI=1S/C54H58N8O10/c1-5-34-36-23-33(10-11-41(36)57-47-39(34)27-61-44(47)25-37-40(50(61)65)28-71-52(67)48(37)70-4)72-54(69)60-17-7-6-8-43(60)51(66)59-19-14-30(15-20-59)13-18-58-21-16-31-22-32(9-12-42(31)58)62(53(56)68)49(55)38-24-35(29(2)3)45(63)26-46(38)64/h9-12,16,21-26,29-30,43,48,55,63-64H,5-8,13-15,17-20,27-28H2,1-4H3,(H2,56,68)/b55-49+
• InChIKey: BZNRBQSGOGTJFY-HARRWIIHSA-N
• XLogP: 7.81
• TPSA: 235.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	979.10
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (10-ethyl-19-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 2-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidine-1-carbonyl]piperidine-1-carboxylate?

The IUPAC name of (10-ethyl-19-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 2-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidine-1-carbonyl]piperidine-1-carboxylate (CID 138526309) is (10-ethyl-19-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 2-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidine-1-carbonyl]piperidine-1-carboxylate.

What is the SMILES notation for (10-ethyl-19-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 2-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidine-1-carbonyl]piperidine-1-carboxylate?

The canonical SMILES for (10-ethyl-19-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 2-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidine-1-carbonyl]piperidine-1-carboxylate is [H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc2c(ccn2CCC2CCN(C(=O)C3CCCCN3C(=O)Oc3ccc4nc5c(c(CC)c4c3)Cn3c-5cc4c(c3=O)COC(=O)C4OC)CC2)c1.

What is the InChIKey of (10-ethyl-19-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 2-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidine-1-carbonyl]piperidine-1-carboxylate?

The InChIKey is BZNRBQSGOGTJFY-HARRWIIHSA-N. The full InChI is InChI=1S/C54H58N8O10/c1-5-34-36-23-33(10-11-41(36)57-47-39(34)27-61-44(47)25-37-40(50(61)65)28-71-52(67)48(37)70-4)72-54(69)60-17-7-6-8-43(60)51(66)59-19-14-30(15-20-59)13-18-58-21-16-31-22-32(9-12-42(31)58)62(53(56)68)49(55)38-24-35(29(2)3)45(63)26-46(38)64/h9-12,16,21-26,29-30,43,48,55,63-64H,5-8,13-15,17-20,27-28H2,1-4H3,(H2,56,68)/b55-49+.

What are the key properties of (10-ethyl-19-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 2-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidine-1-carbonyl]piperidine-1-carboxylate?

(10-ethyl-19-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 2-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidine-1-carbonyl]piperidine-1-carboxylate has a molecular weight of 979.10 g/mol, XLogP of 7.81, 10 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (10-ethyl-19-methoxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl) 2-[4-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]piperidine-1-carbonyl]piperidine-1-carboxylate is sourced from PubChem (CID 138526309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).