2-(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)-4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethylamino]-4-oxobutanoic acid

C47H45N7O10 — CID 136501569

About 2-(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)-4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethylamino]-4-oxobutanoic acid

2-(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)-4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethylamino]-4-oxobutanoic acid (PubChem CID 136501569) has the molecular formula C47H45N7O10 and a molecular weight of 867.92 g/mol. Its IUPAC name is 2-(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)-4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethylamino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 2-(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)-4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethylamino]-4-oxobutanoic acid
• PubChem CID: 136501569
• Molecular Formula: C47H45N7O10
• Molecular Weight: 867.92 g/mol
• Exact Mass: 867.32
• IUPAC Name: 2-(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)-4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethylamino]-4-oxobutanoic acid
• SMILES: CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(CC)C(CC(=O)NCCn1ccc2cc(-n3c(-c4cc(C(C)C)c(O)cc4O)n[nH]c3=O)ccc21)C(=O)O
• InChI: InChI=1S/C47H45N7O10/c1-5-27-29-16-26(55)8-9-35(29)49-41-31(27)21-53-37(41)18-33-32(43(53)59)22-64-45(62)47(33,6-2)34(44(60)61)19-40(58)48-12-14-52-13-11-24-15-25(7-10-36(24)52)54-42(50-51-46(54)63)30-17-28(23(3)4)38(56)20-39(30)57/h7-11,13,15-18,20,23,34,55-57H,5-6,12,14,19,21-22H2,1-4H3,(H,48,58)(H,51,63)(H,60,61)
• InChIKey: KLLAMBQUMVZFHQ-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 243.89 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	867.92
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 2-(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)-4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethylamino]-4-oxobutanoic acid?

The IUPAC name of 2-(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)-4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethylamino]-4-oxobutanoic acid (CID 136501569) is 2-(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)-4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethylamino]-4-oxobutanoic acid.

What is the SMILES notation for 2-(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)-4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethylamino]-4-oxobutanoic acid?

The canonical SMILES for 2-(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)-4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethylamino]-4-oxobutanoic acid is CCc1c2c(nc3ccc(O)cc13)-c1cc3c(c(=O)n1C2)COC(=O)C3(CC)C(CC(=O)NCCn1ccc2cc(-n3c(-c4cc(C(C)C)c(O)cc4O)n[nH]c3=O)ccc21)C(=O)O.

What is the InChIKey of 2-(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)-4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethylamino]-4-oxobutanoic acid?

The InChIKey is KLLAMBQUMVZFHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H45N7O10/c1-5-27-29-16-26(55)8-9-35(29)49-41-31(27)21-53-37(41)18-33-32(43(53)59)22-64-45(62)47(33,6-2)34(44(60)61)19-40(58)48-12-14-52-13-11-24-15-25(7-10-36(24)52)54-42(50-51-46(54)63)30-17-28(23(3)4)38(56)20-39(30)57/h7-11,13,15-18,20,23,34,55-57H,5-6,12,14,19,21-22H2,1-4H3,(H,48,58)(H,51,63)(H,60,61).

What are the key properties of 2-(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)-4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethylamino]-4-oxobutanoic acid?

2-(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)-4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethylamino]-4-oxobutanoic acid has a molecular weight of 867.92 g/mol, XLogP of 5.34, 12 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(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)-4-[2-[5-[3-(2,4-dihydroxy-5-propan-2-ylphenyl)-5-oxo-1H-1,2,4-triazol-4-yl]indol-1-yl]ethylamino]-4-oxobutanoic acid is sourced from PubChem (CID 136501569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).