(10,19-diethyl-7-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-19-yl) N-[2-[2-[5-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-carbamoylamino]indol-1-yl]ethoxy]ethyl]-N-methylcarbamate

C47H51N7O10 — CID 123512935

IUPAC(10,19-diethyl-7-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-19-yl) N-[2-[2-[5-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-carbamoylamino]indol-1-yl]ethoxy]ethyl]-N-methylcarbamate
SMILESCCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(CC)OC(=O)N(C)CCOCCn1ccc2cc(N(C(N)=O)C(N)c3cc(C(C)C)c(O)cc3O)ccc21
InChIInChI=1S/C47H51N7O10/c1-6-29-31-19-28(55)9-10-36(31)50-41-33(29)23-53-38(41)21-35-34(43(53)58)24-63-44(59)47(35,7-2)64-46(61)51(5)14-16-62-17-15-52-13-12-26-18-27(8-11-37(26)52)54(45(49)60)42(48)32-20-30(25(3)4)39(56)22-40(32)57/h8-13,18-22,25,42,55-57H,6-7,14-17,23-24,48H2,1-5H3,(H2,49,60)
InChIKeyZEQQYRIYSYSLFJ-UHFFFAOYSA-N
MW873.96 g/mol
LogP6.17
Rot. Bonds13

About (10,19-diethyl-7-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-19-yl) N-[2-[2-[5-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-carbamoylamino]indol-1-yl]ethoxy]ethyl]-N-methylcarbamate

(10,19-diethyl-7-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-19-yl) N-[2-[2-[5-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-carbamoylamino]indol-1-yl]ethoxy]ethyl]-N-methylcarbamate (PubChem CID 123512935) has the molecular formula C47H51N7O10 and a molecular weight of 873.96 g/mol. Its IUPAC name is (10,19-diethyl-7-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-19-yl) N-[2-[2-[5-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-carbamoylamino]indol-1-yl]ethoxy]ethyl]-N-methylcarbamate.

Molecular Properties

Compound Name(10,19-diethyl-7-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-19-yl) N-[2-[2-[5-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-carbamoylamino]indol-1-yl]ethoxy]ethyl]-N-methylcarbamate
PubChem CID123512935
Molecular FormulaC47H51N7O10
Molecular Weight873.96 g/mol
Exact Mass873.37
IUPAC Name(10,19-diethyl-7-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-19-yl) N-[2-[2-[5-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-carbamoylamino]indol-1-yl]ethoxy]ethyl]-N-methylcarbamate
SMILESCCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(CC)OC(=O)N(C)CCOCCn1ccc2cc(N(C(N)=O)C(N)c3cc(C(C)C)c(O)cc3O)ccc21
InChIInChI=1S/C47H51N7O10/c1-6-29-31-19-28(55)9-10-36(31)50-41-33(29)23-53-38(41)21-35-34(43(53)58)24-63-44(59)47(35,7-2)64-46(61)51(5)14-16-62-17-15-52-13-12-26-18-27(8-11-37(26)52)54(45(49)60)42(48)32-20-30(25(3)4)39(56)22-40(32)57/h8-13,18-22,25,42,55-57H,6-7,14-17,23-24,48H2,1-5H3,(H2,49,60)
InChIKeyZEQQYRIYSYSLFJ-UHFFFAOYSA-N
XLogP6.17
TPSA237.93 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds13
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500873.96
LogP ≤ 56.17
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (10,19-diethyl-7-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-19-yl) N-[2-[2-[5-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-carbamoylamino]indol-1-yl]ethoxy]ethyl]-N-methylcarbamate?
The IUPAC name of (10,19-diethyl-7-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-19-yl) N-[2-[2-[5-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-carbamoylamino]indol-1-yl]ethoxy]ethyl]-N-methylcarbamate (CID 123512935) is (10,19-diethyl-7-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-19-yl) N-[2-[2-[5-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-carbamoylamino]indol-1-yl]ethoxy]ethyl]-N-methylcarbamate.
What is the SMILES notation for (10,19-diethyl-7-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-19-yl) N-[2-[2-[5-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-carbamoylamino]indol-1-yl]ethoxy]ethyl]-N-methylcarbamate?
The canonical SMILES for (10,19-diethyl-7-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-19-yl) N-[2-[2-[5-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-carbamoylamino]indol-1-yl]ethoxy]ethyl]-N-methylcarbamate is CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(CC)OC(=O)N(C)CCOCCn1ccc2cc(N(C(N)=O)C(N)c3cc(C(C)C)c(O)cc3O)ccc21.
What is the InChIKey of (10,19-diethyl-7-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-19-yl) N-[2-[2-[5-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-carbamoylamino]indol-1-yl]ethoxy]ethyl]-N-methylcarbamate?
The InChIKey is ZEQQYRIYSYSLFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H51N7O10/c1-6-29-31-19-28(55)9-10-36(31)50-41-33(29)23-53-38(41)21-35-34(43(53)58)24-63-44(59)47(35,7-2)64-46(61)51(5)14-16-62-17-15-52-13-12-26-18-27(8-11-37(26)52)54(45(49)60)42(48)32-20-30(25(3)4)39(56)22-40(32)57/h8-13,18-22,25,42,55-57H,6-7,14-17,23-24,48H2,1-5H3,(H2,49,60).
What are the key properties of (10,19-diethyl-7-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-19-yl) N-[2-[2-[5-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-carbamoylamino]indol-1-yl]ethoxy]ethyl]-N-methylcarbamate?
(10,19-diethyl-7-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-19-yl) N-[2-[2-[5-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-carbamoylamino]indol-1-yl]ethoxy]ethyl]-N-methylcarbamate has a molecular weight of 873.96 g/mol, XLogP of 6.17, 13 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (10,19-diethyl-7-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-19-yl) N-[2-[2-[5-[[amino-(2,4-dihydroxy-5-propan-2-ylphenyl)methyl]-carbamoylamino]indol-1-yl]ethoxy]ethyl]-N-methylcarbamate is sourced from PubChem (CID 123512935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).