(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-[[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-1-methylindole-2-carbonyl]amino]butanoate

C47H47N7O10 — CID 138526089

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) 4-[[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-1-methylindole-2-carbonyl]amino]butanoate

(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-[[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-1-methylindole-2-carbonyl]amino]butanoate (PubChem CID 138526089) has the molecular formula C47H47N7O10 and a molecular weight of 869.93 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) 4-[[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-1-methylindole-2-carbonyl]amino]butanoate.

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) 4-[[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-1-methylindole-2-carbonyl]amino]butanoate
• PubChem CID: 138526089
• Molecular Formula: C47H47N7O10
• Molecular Weight: 869.93 g/mol
• Exact Mass: 869.34
• 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) 4-[[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-1-methylindole-2-carbonyl]amino]butanoate
• SMILES: [H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc2c(c1)cc(C(=O)NCCCC(=O)OC1(CC)C(=O)OCc3c1cc1n(c3=O)Cc3c-1nc1ccc(O)cc1c3CC)n2C
• InChI: InChI=1S/C47H47N7O10/c1-6-27-29-17-26(55)11-12-34(29)51-41-31(27)21-53-36(41)19-33-32(44(53)60)22-63-45(61)47(33,7-2)64-40(58)9-8-14-50-43(59)37-16-24-15-25(10-13-35(24)52(37)5)54(46(49)62)42(48)30-18-28(23(3)4)38(56)20-39(30)57/h10-13,15-20,23,48,55-57H,6-9,14,21-22H2,1-5H3,(H2,49,62)(H,50,59)/b48-42+
• InChIKey: ZUTGZIDREPOUDW-ARYAGILTSA-N
• XLogP: 6.05
• TPSA: 252.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	869.93
LogP ≤ 5	6.05
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

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) 4-[[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-1-methylindole-2-carbonyl]amino]butanoate?

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) 4-[[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-1-methylindole-2-carbonyl]amino]butanoate (CID 138526089) 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) 4-[[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-1-methylindole-2-carbonyl]amino]butanoate.

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) 4-[[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-1-methylindole-2-carbonyl]amino]butanoate?

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) 4-[[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-1-methylindole-2-carbonyl]amino]butanoate is [H]/N=C(\c1cc(C(C)C)c(O)cc1O)N(C(N)=O)c1ccc2c(c1)cc(C(=O)NCCCC(=O)OC1(CC)C(=O)OCc3c1cc1n(c3=O)Cc3c-1nc1ccc(O)cc1c3CC)n2C.

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) 4-[[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-1-methylindole-2-carbonyl]amino]butanoate?

The InChIKey is ZUTGZIDREPOUDW-ARYAGILTSA-N. The full InChI is InChI=1S/C47H47N7O10/c1-6-27-29-17-26(55)11-12-34(29)51-41-31(27)21-53-36(41)19-33-32(44(53)60)22-63-45(61)47(33,7-2)64-40(58)9-8-14-50-43(59)37-16-24-15-25(10-13-35(24)52(37)5)54(46(49)62)42(48)30-18-28(23(3)4)38(56)20-39(30)57/h10-13,15-20,23,48,55-57H,6-9,14,21-22H2,1-5H3,(H2,49,62)(H,50,59)/b48-42+.

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) 4-[[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-1-methylindole-2-carbonyl]amino]butanoate?

(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-[[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-1-methylindole-2-carbonyl]amino]butanoate has a molecular weight of 869.93 g/mol, XLogP of 6.05, 11 rotatable bonds, 6 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) 4-[[5-[carbamoyl-(2,4-dihydroxy-5-propan-2-ylbenzenecarboximidoyl)amino]-1-methylindole-2-carbonyl]amino]butanoate is sourced from PubChem (CID 138526089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).