(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-18-(2-amino-2-oxoethoxy)-3-[2-(cyanomethylamino)-2-oxoethoxy]-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methyl-4-oxoheptadecanamide

C50H69N7O9 — CID 158196499

About (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-18-(2-amino-2-oxoethoxy)-3-[2-(cyanomethylamino)-2-oxoethoxy]-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methyl-4-oxoheptadecanamide

(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-18-(2-amino-2-oxoethoxy)-3-[2-(cyanomethylamino)-2-oxoethoxy]-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methyl-4-oxoheptadecanamide (PubChem CID 158196499) has the molecular formula C50H69N7O9 and a molecular weight of 912.14 g/mol. Its IUPAC name is (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-18-(2-amino-2-oxoethoxy)-3-[2-(cyanomethylamino)-2-oxoethoxy]-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methyl-4-oxoheptadecanamide.

Molecular Properties

• Compound Name: (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-18-(2-amino-2-oxoethoxy)-3-[2-(cyanomethylamino)-2-oxoethoxy]-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methyl-4-oxoheptadecanamide
• PubChem CID: 158196499
• Molecular Formula: C50H69N7O9
• Molecular Weight: 912.14 g/mol
• Exact Mass: 911.52
• IUPAC Name: (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-18-(2-amino-2-oxoethoxy)-3-[2-(cyanomethylamino)-2-oxoethoxy]-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methyl-4-oxoheptadecanamide
• SMILES: CCCCCCCCCCCCCC(=O)C[C@@H](CCN)C(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)CCC#N)Cc2ccc(OCC(=O)NCC#N)c(c2)-c2cc1ccc2OCC(N)=O
• InChI: InChI=1S/C50H69N7O9/c1-4-5-6-7-8-9-10-11-12-13-14-16-38(58)30-37(22-24-52)50(64)57(3)48-36-19-21-45(65-32-46(54)61)40(31-36)39-28-35(18-20-44(39)66-33-47(62)55-26-25-53)29-41(42(59)17-15-23-51)56-49(63)34(2)27-43(48)60/h18-21,28,31,34,37,41,48H,4-17,22,24,26-27,29-30,32-33,52H2,1-3H3,(H2,54,61)(H,55,62)(H,56,63)/t34-,37-,41+,48+/m1/s1
• InChIKey: OUIBXRJKOPXGQI-IALAZKAASA-N
• XLogP: 5.87
• TPSA: 264.87 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 28
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	912.14
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-18-(2-amino-2-oxoethoxy)-3-[2-(cyanomethylamino)-2-oxoethoxy]-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methyl-4-oxoheptadecanamide?

The IUPAC name of (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-18-(2-amino-2-oxoethoxy)-3-[2-(cyanomethylamino)-2-oxoethoxy]-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methyl-4-oxoheptadecanamide (CID 158196499) is (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-18-(2-amino-2-oxoethoxy)-3-[2-(cyanomethylamino)-2-oxoethoxy]-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methyl-4-oxoheptadecanamide.

What is the SMILES notation for (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-18-(2-amino-2-oxoethoxy)-3-[2-(cyanomethylamino)-2-oxoethoxy]-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methyl-4-oxoheptadecanamide?

The canonical SMILES for (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-18-(2-amino-2-oxoethoxy)-3-[2-(cyanomethylamino)-2-oxoethoxy]-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methyl-4-oxoheptadecanamide is CCCCCCCCCCCCCC(=O)C[C@@H](CCN)C(=O)N(C)[C@@H]1C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)CCC#N)Cc2ccc(OCC(=O)NCC#N)c(c2)-c2cc1ccc2OCC(N)=O.

What is the InChIKey of (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-18-(2-amino-2-oxoethoxy)-3-[2-(cyanomethylamino)-2-oxoethoxy]-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methyl-4-oxoheptadecanamide?

The InChIKey is OUIBXRJKOPXGQI-IALAZKAASA-N. The full InChI is InChI=1S/C50H69N7O9/c1-4-5-6-7-8-9-10-11-12-13-14-16-38(58)30-37(22-24-52)50(64)57(3)48-36-19-21-45(65-32-46(54)61)40(31-36)39-28-35(18-20-44(39)66-33-47(62)55-26-25-53)29-41(42(59)17-15-23-51)56-49(63)34(2)27-43(48)60/h18-21,28,31,34,37,41,48H,4-17,22,24,26-27,29-30,32-33,52H2,1-3H3,(H2,54,61)(H,55,62)(H,56,63)/t34-,37-,41+,48+/m1/s1.

What are the key properties of (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-18-(2-amino-2-oxoethoxy)-3-[2-(cyanomethylamino)-2-oxoethoxy]-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methyl-4-oxoheptadecanamide?

(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-18-(2-amino-2-oxoethoxy)-3-[2-(cyanomethylamino)-2-oxoethoxy]-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methyl-4-oxoheptadecanamide has a molecular weight of 912.14 g/mol, XLogP of 5.87, 28 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-18-(2-amino-2-oxoethoxy)-3-[2-(cyanomethylamino)-2-oxoethoxy]-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-14-yl]-N-methyl-4-oxoheptadecanamide is sourced from PubChem (CID 158196499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).