N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-2-[(10,19-diethyl-19-hydroxy-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)oxy]acetamide

C45H45N7O9 — CID 137051988

About N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-2-[(10,19-diethyl-19-hydroxy-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)oxy]acetamide

N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-2-[(10,19-diethyl-19-hydroxy-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)oxy]acetamide (PubChem CID 137051988) has the molecular formula C45H45N7O9 and a molecular weight of 827.89 g/mol. Its IUPAC name is N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-2-[(10,19-diethyl-19-hydroxy-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)oxy]acetamide.

Molecular Properties

• Compound Name: N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-2-[(10,19-diethyl-19-hydroxy-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)oxy]acetamide
• PubChem CID: 137051988
• Molecular Formula: C45H45N7O9
• Molecular Weight: 827.89 g/mol
• Exact Mass: 827.33
• IUPAC Name: N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-2-[(10,19-diethyl-19-hydroxy-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)oxy]acetamide
• SMILES: [H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc2c(ccn2CCNC(=O)COc2ccc3nc4c(c(CC)c3c2)Cn2c-4cc3c(c2=O)COC(=O)C3(O)CC)c1
• InChI: InChI=1S/C45H45N7O9/c1-5-27-29-16-26(8-9-34(29)49-40-31(27)20-51-36(40)18-33-32(42(51)56)21-61-43(57)45(33,59)6-2)60-22-39(55)48-12-14-50-13-11-24-15-25(7-10-35(24)50)52(44(47)58)41(46)30-17-28(23(3)4)37(53)19-38(30)54/h7-11,13,15-19,23,46,53-54,59H,5-6,12,14,20-22H2,1-4H3,(H2,47,58)(H,48,55)/b46-41+
• InChIKey: ZYMUKUXNJKYCPB-BRODVBSUSA-N
• XLogP: 5.24
• TPSA: 235.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	827.89
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

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 N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-2-[(10,19-diethyl-19-hydroxy-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)oxy]acetamide?

The IUPAC name of N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-2-[(10,19-diethyl-19-hydroxy-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)oxy]acetamide (CID 137051988) is N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-2-[(10,19-diethyl-19-hydroxy-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)oxy]acetamide.

What is the SMILES notation for N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-2-[(10,19-diethyl-19-hydroxy-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)oxy]acetamide?

The canonical SMILES for N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-2-[(10,19-diethyl-19-hydroxy-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)oxy]acetamide is [H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc2c(ccn2CCNC(=O)COc2ccc3nc4c(c(CC)c3c2)Cn2c-4cc3c(c2=O)COC(=O)C3(O)CC)c1.

What is the InChIKey of N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-2-[(10,19-diethyl-19-hydroxy-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)oxy]acetamide?

The InChIKey is ZYMUKUXNJKYCPB-BRODVBSUSA-N. The full InChI is InChI=1S/C45H45N7O9/c1-5-27-29-16-26(8-9-34(29)49-40-31(27)20-51-36(40)18-33-32(42(51)56)21-61-43(57)45(33,59)6-2)60-22-39(55)48-12-14-50-13-11-24-15-25(7-10-35(24)50)52(44(47)58)41(46)30-17-28(23(3)4)37(53)19-38(30)54/h7-11,13,15-19,23,46,53-54,59H,5-6,12,14,20-22H2,1-4H3,(H2,47,58)(H,48,55)/b46-41+.

What are the key properties of N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-2-[(10,19-diethyl-19-hydroxy-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)oxy]acetamide?

N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-2-[(10,19-diethyl-19-hydroxy-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)oxy]acetamide has a molecular weight of 827.89 g/mol, XLogP of 5.24, 11 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]indol-1-yl]ethyl]-2-[(10,19-diethyl-19-hydroxy-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)oxy]acetamide is sourced from PubChem (CID 137051988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).