N-[3-[3-[(2-formamidoacetyl)amino]propylamino]propyl]-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide

C29H34N4O8 — CID 171818374

About N-[3-[3-[(2-formamidoacetyl)amino]propylamino]propyl]-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide

N-[3-[3-[(2-formamidoacetyl)amino]propylamino]propyl]-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide (PubChem CID 171818374) has the molecular formula C29H34N4O8 and a molecular weight of 566.61 g/mol. Its IUPAC name is N-[3-[3-[(2-formamidoacetyl)amino]propylamino]propyl]-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-[(2-formamidoacetyl)amino]propylamino]propyl]-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide
• PubChem CID: 171818374
• Molecular Formula: C29H34N4O8
• Molecular Weight: 566.61 g/mol
• Exact Mass: 566.24
• IUPAC Name: N-[3-[3-[(2-formamidoacetyl)amino]propylamino]propyl]-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide
• SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(C(=O)NCCCNCCCNC(=O)CNC=O)CC3
• InChI: InChI=1S/C29H34N4O8/c1-41-20-6-2-5-18-22(20)28(39)24-23(26(18)37)27(38)19-13-16(7-8-17(19)25(24)36)29(40)33-12-4-10-30-9-3-11-32-21(35)14-31-15-34/h2,5-6,15-16,30,36,38H,3-4,7-14H2,1H3,(H,31,34)(H,32,35)(H,33,40)
• InChIKey: RJHURVFFTHZRCA-UHFFFAOYSA-N
• XLogP: 0.33
• TPSA: 183.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.61
LogP ≤ 5	0.33
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[(2-formamidoacetyl)amino]propylamino]propyl]-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide?

The IUPAC name of N-[3-[3-[(2-formamidoacetyl)amino]propylamino]propyl]-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide (CID 171818374) is N-[3-[3-[(2-formamidoacetyl)amino]propylamino]propyl]-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide.

What is the SMILES notation for N-[3-[3-[(2-formamidoacetyl)amino]propylamino]propyl]-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide?

The canonical SMILES for N-[3-[3-[(2-formamidoacetyl)amino]propylamino]propyl]-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide is COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(C(=O)NCCCNCCCNC(=O)CNC=O)CC3.

What is the InChIKey of N-[3-[3-[(2-formamidoacetyl)amino]propylamino]propyl]-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide?

The InChIKey is RJHURVFFTHZRCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O8/c1-41-20-6-2-5-18-22(20)28(39)24-23(26(18)37)27(38)19-13-16(7-8-17(19)25(24)36)29(40)33-12-4-10-30-9-3-11-32-21(35)14-31-15-34/h2,5-6,15-16,30,36,38H,3-4,7-14H2,1H3,(H,31,34)(H,32,35)(H,33,40).

What are the key properties of N-[3-[3-[(2-formamidoacetyl)amino]propylamino]propyl]-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide?

N-[3-[3-[(2-formamidoacetyl)amino]propylamino]propyl]-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide has a molecular weight of 566.61 g/mol, XLogP of 0.33, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[(2-formamidoacetyl)amino]propylamino]propyl]-5,12-dihydroxy-7-methoxy-6,11-dioxo-1,2,3,4-tetrahydrotetracene-2-carboxamide is sourced from PubChem (CID 171818374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).