14-(5-acetamido-2,3-dimethyl-7-methylsulfinyl-4-oxoheptyl)-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

C40H58N6O9S — CID 123515982

About 14-(5-acetamido-2,3-dimethyl-7-methylsulfinyl-4-oxoheptyl)-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-(5-acetamido-2,3-dimethyl-7-methylsulfinyl-4-oxoheptyl)-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 123515982) has the molecular formula C40H58N6O9S and a molecular weight of 799.00 g/mol. Its IUPAC name is 14-(5-acetamido-2,3-dimethyl-7-methylsulfinyl-4-oxoheptyl)-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-(5-acetamido-2,3-dimethyl-7-methylsulfinyl-4-oxoheptyl)-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: 123515982
• Molecular Formula: C40H58N6O9S
• Molecular Weight: 799.00 g/mol
• Exact Mass: 798.40
• IUPAC Name: 14-(5-acetamido-2,3-dimethyl-7-methylsulfinyl-4-oxoheptyl)-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)NC(CCS(C)=O)C(=O)C(C)C(C)CC1C(=O)NC(C)C(=O)NC(C(=O)NC(C)C(C)=O)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN
• InChI: InChI=1S/C40H58N6O9S/c1-22(23(2)37(49)33(45-27(6)48)12-17-56(7)53)18-30-29-9-11-36(55-16-14-42)32(21-29)31-19-28(8-10-35(31)54-15-13-41)20-34(40(52)43-24(3)26(5)47)46-38(50)25(4)44-39(30)51/h8-11,19,21-25,30,33-34H,12-18,20,41-42H2,1-7H3,(H,43,52)(H,44,51)(H,45,48)(H,46,50)
• InChIKey: OEXQTKFDYJZPKE-UHFFFAOYSA-N
• XLogP: 1.26
• TPSA: 238.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	799.00
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 14-(5-acetamido-2,3-dimethyl-7-methylsulfinyl-4-oxoheptyl)-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-(5-acetamido-2,3-dimethyl-7-methylsulfinyl-4-oxoheptyl)-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 123515982) is 14-(5-acetamido-2,3-dimethyl-7-methylsulfinyl-4-oxoheptyl)-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-(5-acetamido-2,3-dimethyl-7-methylsulfinyl-4-oxoheptyl)-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-(5-acetamido-2,3-dimethyl-7-methylsulfinyl-4-oxoheptyl)-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)NC(CCS(C)=O)C(=O)C(C)C(C)CC1C(=O)NC(C)C(=O)NC(C(=O)NC(C)C(C)=O)Cc2ccc(OCCN)c(c2)-c2cc1ccc2OCCN.

What is the InChIKey of 14-(5-acetamido-2,3-dimethyl-7-methylsulfinyl-4-oxoheptyl)-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 OEXQTKFDYJZPKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H58N6O9S/c1-22(23(2)37(49)33(45-27(6)48)12-17-56(7)53)18-30-29-9-11-36(55-16-14-42)32(21-29)31-19-28(8-10-35(31)54-15-13-41)20-34(40(52)43-24(3)26(5)47)46-38(50)25(4)44-39(30)51/h8-11,19,21-25,30,33-34H,12-18,20,41-42H2,1-7H3,(H,43,52)(H,44,51)(H,45,48)(H,46,50).

What are the key properties of 14-(5-acetamido-2,3-dimethyl-7-methylsulfinyl-4-oxoheptyl)-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-(5-acetamido-2,3-dimethyl-7-methylsulfinyl-4-oxoheptyl)-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 799.00 g/mol, XLogP of 1.26, 18 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 14-(5-acetamido-2,3-dimethyl-7-methylsulfinyl-4-oxoheptyl)-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 123515982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).