N-[2-[3-[3-[[2-[(E)-[(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]methylideneamino]oxyacetyl]amino]propyl-methylamino]propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide

C53H59N9O11 — CID 166167924

About N-[2-[3-[3-[[2-[(E)-[(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]methylideneamino]oxyacetyl]amino]propyl-methylamino]propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide

N-[2-[3-[3-[[2-[(E)-[(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]methylideneamino]oxyacetyl]amino]propyl-methylamino]propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide (PubChem CID 166167924) has the molecular formula C53H59N9O11 and a molecular weight of 998.11 g/mol. Its IUPAC name is N-[2-[3-[3-[[2-[(E)-[(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]methylideneamino]oxyacetyl]amino]propyl-methylamino]propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[3-[3-[[2-[(E)-[(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]methylideneamino]oxyacetyl]amino]propyl-methylamino]propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide
• PubChem CID: 166167924
• Molecular Formula: C53H59N9O11
• Molecular Weight: 998.11 g/mol
• Exact Mass: 997.43
• IUPAC Name: N-[2-[3-[3-[[2-[(E)-[(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]methylideneamino]oxyacetyl]amino]propyl-methylamino]propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide
• SMILES: CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OCC(=O)NCCCN(C)CCCNc1nc(OC)c(NC(=O)c2ccc(Oc3cc4c(cc3C)CCC4(C)C)o2)c(OC)n1
• InChI: InChI=1S/C53H59N9O11/c1-8-53(67)37-24-39-44-34(27-62(39)49(65)35(37)28-70-50(53)66)33(32-13-9-10-14-38(32)57-44)26-56-71-29-42(63)54-19-11-21-61(5)22-12-20-55-51-59-47(68-6)45(48(60-51)69-7)58-46(64)40-15-16-43(72-40)73-41-25-36-31(23-30(41)2)17-18-52(36,3)4/h9-10,13-16,23-26,67H,8,11-12,17-22,27-29H2,1-7H3,(H,54,63)(H,58,64)(H,55,59,60)/b56-26+/t53-/m0/s1
• InChIKey: OHKXEVLZDVFTDP-BMTUDFEHSA-N
• XLogP: 6.35
• TPSA: 243.09 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	998.11
LogP ≤ 5	6.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[3-[3-[[2-[(E)-[(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]methylideneamino]oxyacetyl]amino]propyl-methylamino]propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide?

The IUPAC name of N-[2-[3-[3-[[2-[(E)-[(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]methylideneamino]oxyacetyl]amino]propyl-methylamino]propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide (CID 166167924) is N-[2-[3-[3-[[2-[(E)-[(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]methylideneamino]oxyacetyl]amino]propyl-methylamino]propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide.

What is the SMILES notation for N-[2-[3-[3-[[2-[(E)-[(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]methylideneamino]oxyacetyl]amino]propyl-methylamino]propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide?

The canonical SMILES for N-[2-[3-[3-[[2-[(E)-[(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]methylideneamino]oxyacetyl]amino]propyl-methylamino]propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide is CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2c-1nc1ccccc1c2/C=N/OCC(=O)NCCCN(C)CCCNc1nc(OC)c(NC(=O)c2ccc(Oc3cc4c(cc3C)CCC4(C)C)o2)c(OC)n1.

What is the InChIKey of N-[2-[3-[3-[[2-[(E)-[(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]methylideneamino]oxyacetyl]amino]propyl-methylamino]propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide?

The InChIKey is OHKXEVLZDVFTDP-BMTUDFEHSA-N. The full InChI is InChI=1S/C53H59N9O11/c1-8-53(67)37-24-39-44-34(27-62(39)49(65)35(37)28-70-50(53)66)33(32-13-9-10-14-38(32)57-44)26-56-71-29-42(63)54-19-11-21-61(5)22-12-20-55-51-59-47(68-6)45(48(60-51)69-7)58-46(64)40-15-16-43(72-40)73-41-25-36-31(23-30(41)2)17-18-52(36,3)4/h9-10,13-16,23-26,67H,8,11-12,17-22,27-29H2,1-7H3,(H,54,63)(H,58,64)(H,55,59,60)/b56-26+/t53-/m0/s1.

What are the key properties of N-[2-[3-[3-[[2-[(E)-[(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]methylideneamino]oxyacetyl]amino]propyl-methylamino]propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide?

N-[2-[3-[3-[[2-[(E)-[(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]methylideneamino]oxyacetyl]amino]propyl-methylamino]propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide has a molecular weight of 998.11 g/mol, XLogP of 6.35, 20 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[3-[3-[[2-[(E)-[(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]methylideneamino]oxyacetyl]amino]propyl-methylamino]propylamino]-4,6-dimethoxypyrimidin-5-yl]-5-[(3,3,6-trimethyl-1,2-dihydroinden-5-yl)oxy]furan-2-carboxamide is sourced from PubChem (CID 166167924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).