4-(2,5-dioxopyrrol-1-yl)-N-[2-[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylamino]ethyl]butanamide

C30H30N4O6 — CID 59322879

About 4-(2,5-dioxopyrrol-1-yl)-N-[2-[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylamino]ethyl]butanamide

4-(2,5-dioxopyrrol-1-yl)-N-[2-[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylamino]ethyl]butanamide (PubChem CID 59322879) has the molecular formula C30H30N4O6 and a molecular weight of 542.59 g/mol. Its IUPAC name is 4-(2,5-dioxopyrrol-1-yl)-N-[2-[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylamino]ethyl]butanamide.

Molecular Properties

• Compound Name: 4-(2,5-dioxopyrrol-1-yl)-N-[2-[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylamino]ethyl]butanamide
• PubChem CID: 59322879
• Molecular Formula: C30H30N4O6
• Molecular Weight: 542.59 g/mol
• Exact Mass: 542.22
• IUPAC Name: 4-(2,5-dioxopyrrol-1-yl)-N-[2-[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylamino]ethyl]butanamide
• SMILES: COc1ccc2c3c(c4ccccc4cc13)C(=O)N(CCN(C)CCNC(=O)CCCN1C(=O)C=CC1=O)C2=O
• InChI: InChI=1S/C30H30N4O6/c1-32(15-13-31-24(35)8-5-14-33-25(36)11-12-26(33)37)16-17-34-29(38)21-9-10-23(40-2)22-18-19-6-3-4-7-20(19)28(27(21)22)30(34)39/h3-4,6-7,9-12,18H,5,8,13-17H2,1-2H3,(H,31,35)
• InChIKey: KNXAOGNJBULOAR-UHFFFAOYSA-N
• XLogP: 2.35
• TPSA: 116.33 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.59
LogP ≤ 5	2.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dioxopyrrol-1-yl)-N-[2-[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylamino]ethyl]butanamide?

The IUPAC name of 4-(2,5-dioxopyrrol-1-yl)-N-[2-[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylamino]ethyl]butanamide (CID 59322879) is 4-(2,5-dioxopyrrol-1-yl)-N-[2-[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylamino]ethyl]butanamide.

What is the SMILES notation for 4-(2,5-dioxopyrrol-1-yl)-N-[2-[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylamino]ethyl]butanamide?

The canonical SMILES for 4-(2,5-dioxopyrrol-1-yl)-N-[2-[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylamino]ethyl]butanamide is COc1ccc2c3c(c4ccccc4cc13)C(=O)N(CCN(C)CCNC(=O)CCCN1C(=O)C=CC1=O)C2=O.

What is the InChIKey of 4-(2,5-dioxopyrrol-1-yl)-N-[2-[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylamino]ethyl]butanamide?

The InChIKey is KNXAOGNJBULOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N4O6/c1-32(15-13-31-24(35)8-5-14-33-25(36)11-12-26(33)37)16-17-34-29(38)21-9-10-23(40-2)22-18-19-6-3-4-7-20(19)28(27(21)22)30(34)39/h3-4,6-7,9-12,18H,5,8,13-17H2,1-2H3,(H,31,35).

What are the key properties of 4-(2,5-dioxopyrrol-1-yl)-N-[2-[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylamino]ethyl]butanamide?

4-(2,5-dioxopyrrol-1-yl)-N-[2-[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylamino]ethyl]butanamide has a molecular weight of 542.59 g/mol, XLogP of 2.35, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,5-dioxopyrrol-1-yl)-N-[2-[2-(10-methoxy-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaen-15-yl)ethyl-methylamino]ethyl]butanamide is sourced from PubChem (CID 59322879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).