(8S,11S,14S)-14-[[(2S)-2-acetamido-3-hydroxypropanoyl]-methylamino]-N-(cyanomethyl)-3,18-bis[2-(dimethylamino)ethoxy]-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

C36H50N8O8 — CID 145310974

About (8S,11S,14S)-14-[[(2S)-2-acetamido-3-hydroxypropanoyl]-methylamino]-N-(cyanomethyl)-3,18-bis[2-(dimethylamino)ethoxy]-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

(8S,11S,14S)-14-[[(2S)-2-acetamido-3-hydroxypropanoyl]-methylamino]-N-(cyanomethyl)-3,18-bis[2-(dimethylamino)ethoxy]-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 (PubChem CID 145310974) has the molecular formula C36H50N8O8 and a molecular weight of 722.84 g/mol. Its IUPAC name is (8S,11S,14S)-14-[[(2S)-2-acetamido-3-hydroxypropanoyl]-methylamino]-N-(cyanomethyl)-3,18-bis[2-(dimethylamino)ethoxy]-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.

Molecular Properties

• Compound Name: (8S,11S,14S)-14-[[(2S)-2-acetamido-3-hydroxypropanoyl]-methylamino]-N-(cyanomethyl)-3,18-bis[2-(dimethylamino)ethoxy]-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
• PubChem CID: 145310974
• Molecular Formula: C36H50N8O8
• Molecular Weight: 722.84 g/mol
• Exact Mass: 722.38
• IUPAC Name: (8S,11S,14S)-14-[[(2S)-2-acetamido-3-hydroxypropanoyl]-methylamino]-N-(cyanomethyl)-3,18-bis[2-(dimethylamino)ethoxy]-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
• SMILES: CC(=O)N[C@@H](CO)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc2ccc(OCCN(C)C)c(c2)-c2cc1ccc2OCCN(C)C
• InChI: InChI=1S/C36H50N8O8/c1-22-33(47)41-28(34(48)38-13-12-37)19-24-8-10-30(51-16-14-42(3)4)26(18-24)27-20-25(9-11-31(27)52-17-15-43(5)6)32(35(49)39-22)44(7)36(50)29(21-45)40-23(2)46/h8-11,18,20,22,28-29,32,45H,13-17,19,21H2,1-7H3,(H,38,48)(H,39,49)(H,40,46)(H,41,47)/t22-,28-,29-,32-/m0/s1
• InChIKey: SVFAFMRATIOUBB-UYUUSHKBSA-N
• XLogP: -0.58
• TPSA: 205.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	722.84
LogP ≤ 5	-0.58
H-Bond Donors ≤ 5	5
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 (8S,11S,14S)-14-[[(2S)-2-acetamido-3-hydroxypropanoyl]-methylamino]-N-(cyanomethyl)-3,18-bis[2-(dimethylamino)ethoxy]-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?

The IUPAC name of (8S,11S,14S)-14-[[(2S)-2-acetamido-3-hydroxypropanoyl]-methylamino]-N-(cyanomethyl)-3,18-bis[2-(dimethylamino)ethoxy]-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 (CID 145310974) is (8S,11S,14S)-14-[[(2S)-2-acetamido-3-hydroxypropanoyl]-methylamino]-N-(cyanomethyl)-3,18-bis[2-(dimethylamino)ethoxy]-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.

What is the SMILES notation for (8S,11S,14S)-14-[[(2S)-2-acetamido-3-hydroxypropanoyl]-methylamino]-N-(cyanomethyl)-3,18-bis[2-(dimethylamino)ethoxy]-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?

The canonical SMILES for (8S,11S,14S)-14-[[(2S)-2-acetamido-3-hydroxypropanoyl]-methylamino]-N-(cyanomethyl)-3,18-bis[2-(dimethylamino)ethoxy]-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 is CC(=O)N[C@@H](CO)C(=O)N(C)[C@@H]1C(=O)N[C@@H](C)C(=O)N[C@H](C(=O)NCC#N)Cc2ccc(OCCN(C)C)c(c2)-c2cc1ccc2OCCN(C)C.

What is the InChIKey of (8S,11S,14S)-14-[[(2S)-2-acetamido-3-hydroxypropanoyl]-methylamino]-N-(cyanomethyl)-3,18-bis[2-(dimethylamino)ethoxy]-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?

The InChIKey is SVFAFMRATIOUBB-UYUUSHKBSA-N. The full InChI is InChI=1S/C36H50N8O8/c1-22-33(47)41-28(34(48)38-13-12-37)19-24-8-10-30(51-16-14-42(3)4)26(18-24)27-20-25(9-11-31(27)52-17-15-43(5)6)32(35(49)39-22)44(7)36(50)29(21-45)40-23(2)46/h8-11,18,20,22,28-29,32,45H,13-17,19,21H2,1-7H3,(H,38,48)(H,39,49)(H,40,46)(H,41,47)/t22-,28-,29-,32-/m0/s1.

What are the key properties of (8S,11S,14S)-14-[[(2S)-2-acetamido-3-hydroxypropanoyl]-methylamino]-N-(cyanomethyl)-3,18-bis[2-(dimethylamino)ethoxy]-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?

(8S,11S,14S)-14-[[(2S)-2-acetamido-3-hydroxypropanoyl]-methylamino]-N-(cyanomethyl)-3,18-bis[2-(dimethylamino)ethoxy]-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 has a molecular weight of 722.84 g/mol, XLogP of -0.58, 14 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (8S,11S,14S)-14-[[(2S)-2-acetamido-3-hydroxypropanoyl]-methylamino]-N-(cyanomethyl)-3,18-bis[2-(dimethylamino)ethoxy]-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 is sourced from PubChem (CID 145310974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).