4-[4-(dimethylamino)butanoylamino]-N-[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]ethyl]-1-(methoxymethyl)pyrrole-2-carboxamide

C35H40N6O8 — CID 10439475

About 4-[4-(dimethylamino)butanoylamino]-N-[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]ethyl]-1-(methoxymethyl)pyrrole-2-carboxamide

4-[4-(dimethylamino)butanoylamino]-N-[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]ethyl]-1-(methoxymethyl)pyrrole-2-carboxamide (PubChem CID 10439475) has the molecular formula C35H40N6O8 and a molecular weight of 672.74 g/mol. Its IUPAC name is 4-[4-(dimethylamino)butanoylamino]-N-[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]ethyl]-1-(methoxymethyl)pyrrole-2-carboxamide.

Molecular Properties

• Compound Name: 4-[4-(dimethylamino)butanoylamino]-N-[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]ethyl]-1-(methoxymethyl)pyrrole-2-carboxamide
• PubChem CID: 10439475
• Molecular Formula: C35H40N6O8
• Molecular Weight: 672.74 g/mol
• Exact Mass: 672.29
• IUPAC Name: 4-[4-(dimethylamino)butanoylamino]-N-[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]ethyl]-1-(methoxymethyl)pyrrole-2-carboxamide
• SMILES: CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCCNC(=O)c4cc(NC(=O)CCCN(C)C)cn4COC)ccc3nc2-1
• InChI: InChI=1S/C35H40N6O8/c1-5-35(46)26-16-28-31-22(17-41(28)33(44)25(26)19-49-34(35)45)13-21-14-24(8-9-27(21)38-31)48-12-10-36-32(43)29-15-23(18-40(29)20-47-4)37-30(42)7-6-11-39(2)3/h8-9,13-16,18,46H,5-7,10-12,17,19-20H2,1-4H3,(H,36,43)(H,37,42)
• InChIKey: ZSMCYFPCVZXTLY-UHFFFAOYSA-N
• XLogP: 2.57
• TPSA: 166.25 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.74
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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-[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]ethyl]-1-(methoxymethyl)pyrrole-2-carboxamide?

The IUPAC name of 4-[4-(dimethylamino)butanoylamino]-N-[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]ethyl]-1-(methoxymethyl)pyrrole-2-carboxamide (CID 10439475) is 4-[4-(dimethylamino)butanoylamino]-N-[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]ethyl]-1-(methoxymethyl)pyrrole-2-carboxamide.

What is the SMILES notation for 4-[4-(dimethylamino)butanoylamino]-N-[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]ethyl]-1-(methoxymethyl)pyrrole-2-carboxamide?

The canonical SMILES for 4-[4-(dimethylamino)butanoylamino]-N-[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]ethyl]-1-(methoxymethyl)pyrrole-2-carboxamide is CCC1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3cc(OCCNC(=O)c4cc(NC(=O)CCCN(C)C)cn4COC)ccc3nc2-1.

What is the InChIKey of 4-[4-(dimethylamino)butanoylamino]-N-[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]ethyl]-1-(methoxymethyl)pyrrole-2-carboxamide?

The InChIKey is ZSMCYFPCVZXTLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N6O8/c1-5-35(46)26-16-28-31-22(17-41(28)33(44)25(26)19-49-34(35)45)13-21-14-24(8-9-27(21)38-31)48-12-10-36-32(43)29-15-23(18-40(29)20-47-4)37-30(42)7-6-11-39(2)3/h8-9,13-16,18,46H,5-7,10-12,17,19-20H2,1-4H3,(H,36,43)(H,37,42).

What are the key properties of 4-[4-(dimethylamino)butanoylamino]-N-[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]ethyl]-1-(methoxymethyl)pyrrole-2-carboxamide?

4-[4-(dimethylamino)butanoylamino]-N-[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]ethyl]-1-(methoxymethyl)pyrrole-2-carboxamide has a molecular weight of 672.74 g/mol, XLogP of 2.57, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(dimethylamino)butanoylamino]-N-[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]ethyl]-1-(methoxymethyl)pyrrole-2-carboxamide is sourced from PubChem (CID 10439475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).