(11S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[2-[(2,4-dimethylbenzoyl)amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;ethanol

C40H52N8O8 — CID 145310970

About (11S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[2-[(2,4-dimethylbenzoyl)amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;ethanol

(11S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[2-[(2,4-dimethylbenzoyl)amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;ethanol (PubChem CID 145310970) has the molecular formula C40H52N8O8 and a molecular weight of 772.90 g/mol. Its IUPAC name is (11S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[2-[(2,4-dimethylbenzoyl)amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;ethanol.

Molecular Properties

• Compound Name: (11S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[2-[(2,4-dimethylbenzoyl)amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;ethanol
• PubChem CID: 145310970
• Molecular Formula: C40H52N8O8
• Molecular Weight: 772.90 g/mol
• Exact Mass: 772.39
• IUPAC Name: (11S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[2-[(2,4-dimethylbenzoyl)amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;ethanol
• SMILES: CCO.Cc1ccc(C(=O)NCC(=O)N(C)C2C(=O)N[C@@H](C)C(=O)NC(C(=O)NCC#N)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(C)c1
• InChI: InChI=1S/C38H46N8O7.C2H6O/c1-22-5-8-27(23(2)17-22)36(49)43-21-33(47)46(4)34-26-7-10-32(53-16-13-41)29(20-26)28-18-25(6-9-31(28)52-15-12-40)19-30(37(50)42-14-11-39)45-35(48)24(3)44-38(34)51;1-2-3/h5-10,17-18,20,24,30,34H,12-16,19,21,40-41H2,1-4H3,(H,42,50)(H,43,49)(H,44,51)(H,45,48);3H,2H2,1H3/t24-,30?,34?;/m0./s1
• InChIKey: DDUVEKXUAOHWDJ-ZWJITZTKSA-N
• XLogP: 0.76
• TPSA: 251.23 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	772.90
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (11S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[2-[(2,4-dimethylbenzoyl)amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;ethanol (CID 145310970) is (11S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[2-[(2,4-dimethylbenzoyl)amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;ethanol.

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

The canonical SMILES for (11S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[2-[(2,4-dimethylbenzoyl)amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;ethanol is CCO.Cc1ccc(C(=O)NCC(=O)N(C)C2C(=O)N[C@@H](C)C(=O)NC(C(=O)NCC#N)Cc3ccc(OCCN)c(c3)-c3cc2ccc3OCCN)c(C)c1.

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

The InChIKey is DDUVEKXUAOHWDJ-ZWJITZTKSA-N. The full InChI is InChI=1S/C38H46N8O7.C2H6O/c1-22-5-8-27(23(2)17-22)36(49)43-21-33(47)46(4)34-26-7-10-32(53-16-13-41)29(20-26)28-18-25(6-9-31(28)52-15-12-40)19-30(37(50)42-14-11-39)45-35(48)24(3)44-38(34)51;1-2-3/h5-10,17-18,20,24,30,34H,12-16,19,21,40-41H2,1-4H3,(H,42,50)(H,43,49)(H,44,51)(H,45,48);3H,2H2,1H3/t24-,30?,34?;/m0./s1.

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

(11S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[2-[(2,4-dimethylbenzoyl)amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;ethanol has a molecular weight of 772.90 g/mol, XLogP of 0.76, 12 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (11S)-3,18-bis(2-aminoethoxy)-N-(cyanomethyl)-14-[[2-[(2,4-dimethylbenzoyl)amino]acetyl]-methylamino]-11-methyl-10,13-dioxo-9,12-diazatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaene-8-carboxamide;ethanol is sourced from PubChem (CID 145310970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).