4-[4-(dimethylamino)butanoylamino]-N-[5-[2-[(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(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]ethylcarbamoyl]-1-(methoxymethyl)pyrrol-3-yl]-1-(methoxymethyl)pyrrole-2-carboxamide

C42H48N8O10 — CID 10509674

About 4-[4-(dimethylamino)butanoylamino]-N-[5-[2-[(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(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]ethylcarbamoyl]-1-(methoxymethyl)pyrrol-3-yl]-1-(methoxymethyl)pyrrole-2-carboxamide

4-[4-(dimethylamino)butanoylamino]-N-[5-[2-[(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(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]ethylcarbamoyl]-1-(methoxymethyl)pyrrol-3-yl]-1-(methoxymethyl)pyrrole-2-carboxamide (PubChem CID 10509674) has the molecular formula C42H48N8O10 and a molecular weight of 824.89 g/mol. Its IUPAC name is 4-[4-(dimethylamino)butanoylamino]-N-[5-[2-[(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(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]ethylcarbamoyl]-1-(methoxymethyl)pyrrol-3-yl]-1-(methoxymethyl)pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-(dimethylamino)butanoylamino]-N-[5-[2-[(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(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]ethylcarbamoyl]-1-(methoxymethyl)pyrrol-3-yl]-1-(methoxymethyl)pyrrole-2-carboxamide
• PubChem CID: 10509674
• Molecular Formula: C42H48N8O10
• Molecular Weight: 824.89 g/mol
• Exact Mass: 824.35
• IUPAC Name: 4-[4-(dimethylamino)butanoylamino]-N-[5-[2-[(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(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]ethylcarbamoyl]-1-(methoxymethyl)pyrrol-3-yl]-1-(methoxymethyl)pyrrole-2-carboxamide
• SMILES: CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCCNC(=O)c4cc(NC(=O)c5cc(NC(=O)CCCN(C)C)cn5COC)cn4COC)ccc3nc2-1
• InChI: InChI=1S/C42H48N8O10/c1-6-42(56)31-18-33-37-26(19-50(33)40(54)30(31)22-60-41(42)55)14-25-15-29(9-10-32(25)46-37)59-13-11-43-38(52)34-17-28(21-48(34)23-57-4)45-39(53)35-16-27(20-49(35)24-58-5)44-36(51)8-7-12-47(2)3/h9-10,14-18,20-21,56H,6-8,11-13,19,22-24H2,1-5H3,(H,43,52)(H,44,51)(H,45,53)
• InChIKey: WSQJHFYTSYLJNG-UHFFFAOYSA-N
• XLogP: 3.23
• TPSA: 209.51 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 17
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.89
LogP ≤ 5	3.23
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-(dimethylamino)butanoylamino]-N-[5-[2-[(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(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]ethylcarbamoyl]-1-(methoxymethyl)pyrrol-3-yl]-1-(methoxymethyl)pyrrole-2-carboxamide?

The IUPAC name of 4-[4-(dimethylamino)butanoylamino]-N-[5-[2-[(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(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]ethylcarbamoyl]-1-(methoxymethyl)pyrrol-3-yl]-1-(methoxymethyl)pyrrole-2-carboxamide (CID 10509674) is 4-[4-(dimethylamino)butanoylamino]-N-[5-[2-[(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(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]ethylcarbamoyl]-1-(methoxymethyl)pyrrol-3-yl]-1-(methoxymethyl)pyrrole-2-carboxamide.

What is the SMILES notation for 4-[4-(dimethylamino)butanoylamino]-N-[5-[2-[(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(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]ethylcarbamoyl]-1-(methoxymethyl)pyrrol-3-yl]-1-(methoxymethyl)pyrrole-2-carboxamide?

The canonical SMILES for 4-[4-(dimethylamino)butanoylamino]-N-[5-[2-[(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(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]ethylcarbamoyl]-1-(methoxymethyl)pyrrol-3-yl]-1-(methoxymethyl)pyrrole-2-carboxamide is CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCCNC(=O)c4cc(NC(=O)c5cc(NC(=O)CCCN(C)C)cn5COC)cn4COC)ccc3nc2-1.

What is the InChIKey of 4-[4-(dimethylamino)butanoylamino]-N-[5-[2-[(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(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]ethylcarbamoyl]-1-(methoxymethyl)pyrrol-3-yl]-1-(methoxymethyl)pyrrole-2-carboxamide?

The InChIKey is WSQJHFYTSYLJNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H48N8O10/c1-6-42(56)31-18-33-37-26(19-50(33)40(54)30(31)22-60-41(42)55)14-25-15-29(9-10-32(25)46-37)59-13-11-43-38(52)34-17-28(21-48(34)23-57-4)45-39(53)35-16-27(20-49(35)24-58-5)44-36(51)8-7-12-47(2)3/h9-10,14-18,20-21,56H,6-8,11-13,19,22-24H2,1-5H3,(H,43,52)(H,44,51)(H,45,53).

What are the key properties of 4-[4-(dimethylamino)butanoylamino]-N-[5-[2-[(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(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]ethylcarbamoyl]-1-(methoxymethyl)pyrrol-3-yl]-1-(methoxymethyl)pyrrole-2-carboxamide?

4-[4-(dimethylamino)butanoylamino]-N-[5-[2-[(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(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]ethylcarbamoyl]-1-(methoxymethyl)pyrrol-3-yl]-1-(methoxymethyl)pyrrole-2-carboxamide has a molecular weight of 824.89 g/mol, XLogP of 3.23, 17 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(dimethylamino)butanoylamino]-N-[5-[2-[(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(11),3,5,7,9,15(20)-heptaen-7-yl)oxy]ethylcarbamoyl]-1-(methoxymethyl)pyrrol-3-yl]-1-(methoxymethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 10509674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).