14-[(2-acetamidoacetyl)-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-N-(3-oxobutan-2-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

C33H45N7O8 — CID 123220311

About 14-[(2-acetamidoacetyl)-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-N-(3-oxobutan-2-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide

14-[(2-acetamidoacetyl)-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-N-(3-oxobutan-2-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (PubChem CID 123220311) has the molecular formula C33H45N7O8 and a molecular weight of 667.76 g/mol. Its IUPAC name is 14-[(2-acetamidoacetyl)-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-N-(3-oxobutan-2-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide.

Molecular Properties

• Compound Name: 14-[(2-acetamidoacetyl)-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-N-(3-oxobutan-2-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
• PubChem CID: 123220311
• Molecular Formula: C33H45N7O8
• Molecular Weight: 667.76 g/mol
• Exact Mass: 667.33
• IUPAC Name: 14-[(2-acetamidoacetyl)-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-N-(3-oxobutan-2-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide
• SMILES: CC(=O)NCC(=O)N(C)C1C(=O)NC(C)C(=O)NC(C(=O)NC(C)C(C)=O)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN
• InChI: InChI=1S/C33H45N7O8/c1-18(20(3)41)37-32(45)26-15-22-6-8-27(47-12-10-34)24(14-22)25-16-23(7-9-28(25)48-13-11-35)30(33(46)38-19(2)31(44)39-26)40(5)29(43)17-36-21(4)42/h6-9,14,16,18-19,26,30H,10-13,15,17,34-35H2,1-5H3,(H,36,42)(H,37,45)(H,38,46)(H,39,44)
• InChIKey: HMOISMLDHBYSRD-UHFFFAOYSA-N
• XLogP: -0.70
• TPSA: 224.28 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	667.76
LogP ≤ 5	-0.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 14-[(2-acetamidoacetyl)-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-N-(3-oxobutan-2-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The IUPAC name of 14-[(2-acetamidoacetyl)-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-N-(3-oxobutan-2-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide (CID 123220311) is 14-[(2-acetamidoacetyl)-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-N-(3-oxobutan-2-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide.

What is the SMILES notation for 14-[(2-acetamidoacetyl)-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-N-(3-oxobutan-2-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The canonical SMILES for 14-[(2-acetamidoacetyl)-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-N-(3-oxobutan-2-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is CC(=O)NCC(=O)N(C)C1C(=O)NC(C)C(=O)NC(C(=O)NC(C)C(C)=O)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN.

What is the InChIKey of 14-[(2-acetamidoacetyl)-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-N-(3-oxobutan-2-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

The InChIKey is HMOISMLDHBYSRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H45N7O8/c1-18(20(3)41)37-32(45)26-15-22-6-8-27(47-12-10-34)24(14-22)25-16-23(7-9-28(25)48-13-11-35)30(33(46)38-19(2)31(44)39-26)40(5)29(43)17-36-21(4)42/h6-9,14,16,18-19,26,30H,10-13,15,17,34-35H2,1-5H3,(H,36,42)(H,37,45)(H,38,46)(H,39,44).

What are the key properties of 14-[(2-acetamidoacetyl)-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-N-(3-oxobutan-2-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide?

14-[(2-acetamidoacetyl)-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-N-(3-oxobutan-2-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide has a molecular weight of 667.76 g/mol, XLogP of -0.70, 12 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 14-[(2-acetamidoacetyl)-methylamino]-3,18-bis(2-aminoethoxy)-11-methyl-10,13-dioxo-N-(3-oxobutan-2-yl)-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide is sourced from PubChem (CID 123220311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).