N-[2-[[3,18-bis(2-aminoethoxy)-13-(2-aminoethyl)-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-(methylamino)amino]-2-oxoethyl]-4-(4-butylphenyl)benzamide

C44H56N8O6 — CID 170097274

About N-[2-[[3,18-bis(2-aminoethoxy)-13-(2-aminoethyl)-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-(methylamino)amino]-2-oxoethyl]-4-(4-butylphenyl)benzamide

N-[2-[[3,18-bis(2-aminoethoxy)-13-(2-aminoethyl)-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-(methylamino)amino]-2-oxoethyl]-4-(4-butylphenyl)benzamide (PubChem CID 170097274) has the molecular formula C44H56N8O6 and a molecular weight of 792.98 g/mol. Its IUPAC name is N-[2-[[3,18-bis(2-aminoethoxy)-13-(2-aminoethyl)-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-(methylamino)amino]-2-oxoethyl]-4-(4-butylphenyl)benzamide.

Molecular Properties

• Compound Name: N-[2-[[3,18-bis(2-aminoethoxy)-13-(2-aminoethyl)-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-(methylamino)amino]-2-oxoethyl]-4-(4-butylphenyl)benzamide
• PubChem CID: 170097274
• Molecular Formula: C44H56N8O6
• Molecular Weight: 792.98 g/mol
• Exact Mass: 792.43
• IUPAC Name: N-[2-[[3,18-bis(2-aminoethoxy)-13-(2-aminoethyl)-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-(methylamino)amino]-2-oxoethyl]-4-(4-butylphenyl)benzamide
• SMILES: CCCCc1ccc(-c2ccc(C(=O)NCC(=O)N(NC)C3C(=O)NCC(=O)NC(CCN)Cc4ccc(OCCN)c(c4)-c4cc3ccc4OCCN)cc2)cc1
• InChI: InChI=1S/C44H56N8O6/c1-3-4-5-29-6-9-31(10-7-29)32-11-13-33(14-12-32)43(55)50-28-41(54)52(48-2)42-34-15-17-39(58-23-21-47)37(26-34)36-25-30(8-16-38(36)57-22-20-46)24-35(18-19-45)51-40(53)27-49-44(42)56/h6-17,25-26,35,42,48H,3-5,18-24,27-28,45-47H2,1-2H3,(H,49,56)(H,50,55)(H,51,53)
• InChIKey: BOYKCYNTBWSTGG-UHFFFAOYSA-N
• XLogP: 2.98
• TPSA: 216.16 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.98
LogP ≤ 5	2.98
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[[3,18-bis(2-aminoethoxy)-13-(2-aminoethyl)-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-(methylamino)amino]-2-oxoethyl]-4-(4-butylphenyl)benzamide?

The IUPAC name of N-[2-[[3,18-bis(2-aminoethoxy)-13-(2-aminoethyl)-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-(methylamino)amino]-2-oxoethyl]-4-(4-butylphenyl)benzamide (CID 170097274) is N-[2-[[3,18-bis(2-aminoethoxy)-13-(2-aminoethyl)-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-(methylamino)amino]-2-oxoethyl]-4-(4-butylphenyl)benzamide.

What is the SMILES notation for N-[2-[[3,18-bis(2-aminoethoxy)-13-(2-aminoethyl)-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-(methylamino)amino]-2-oxoethyl]-4-(4-butylphenyl)benzamide?

The canonical SMILES for N-[2-[[3,18-bis(2-aminoethoxy)-13-(2-aminoethyl)-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-(methylamino)amino]-2-oxoethyl]-4-(4-butylphenyl)benzamide is CCCCc1ccc(-c2ccc(C(=O)NCC(=O)N(NC)C3C(=O)NCC(=O)NC(CCN)Cc4ccc(OCCN)c(c4)-c4cc3ccc4OCCN)cc2)cc1.

What is the InChIKey of N-[2-[[3,18-bis(2-aminoethoxy)-13-(2-aminoethyl)-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-(methylamino)amino]-2-oxoethyl]-4-(4-butylphenyl)benzamide?

The InChIKey is BOYKCYNTBWSTGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56N8O6/c1-3-4-5-29-6-9-31(10-7-29)32-11-13-33(14-12-32)43(55)50-28-41(54)52(48-2)42-34-15-17-39(58-23-21-47)37(26-34)36-25-30(8-16-38(36)57-22-20-46)24-35(18-19-45)51-40(53)27-49-44(42)56/h6-17,25-26,35,42,48H,3-5,18-24,27-28,45-47H2,1-2H3,(H,49,56)(H,50,55)(H,51,53).

What are the key properties of N-[2-[[3,18-bis(2-aminoethoxy)-13-(2-aminoethyl)-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-(methylamino)amino]-2-oxoethyl]-4-(4-butylphenyl)benzamide?

N-[2-[[3,18-bis(2-aminoethoxy)-13-(2-aminoethyl)-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-(methylamino)amino]-2-oxoethyl]-4-(4-butylphenyl)benzamide has a molecular weight of 792.98 g/mol, XLogP of 2.98, 17 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[3,18-bis(2-aminoethoxy)-13-(2-aminoethyl)-8,11-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-7-yl]-(methylamino)amino]-2-oxoethyl]-4-(4-butylphenyl)benzamide is sourced from PubChem (CID 170097274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).