(2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-8-(3-cyanopropanoyl)-3-ethoxy-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]-2-(2-aminoethyl)-N-methyl-4-oxoheptadecanamide

C48H71N5O7 — CID 159026934

About (2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-8-(3-cyanopropanoyl)-3-ethoxy-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]-2-(2-aminoethyl)-N-methyl-4-oxoheptadecanamide

(2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-8-(3-cyanopropanoyl)-3-ethoxy-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]-2-(2-aminoethyl)-N-methyl-4-oxoheptadecanamide (PubChem CID 159026934) has the molecular formula C48H71N5O7 and a molecular weight of 830.12 g/mol. Its IUPAC name is (2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-8-(3-cyanopropanoyl)-3-ethoxy-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]-2-(2-aminoethyl)-N-methyl-4-oxoheptadecanamide.

Molecular Properties

• Compound Name: (2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-8-(3-cyanopropanoyl)-3-ethoxy-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]-2-(2-aminoethyl)-N-methyl-4-oxoheptadecanamide
• PubChem CID: 159026934
• Molecular Formula: C48H71N5O7
• Molecular Weight: 830.12 g/mol
• Exact Mass: 829.54
• IUPAC Name: (2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-8-(3-cyanopropanoyl)-3-ethoxy-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]-2-(2-aminoethyl)-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)c(c2)-c2cc1ccc2OCCN
• InChI: InChI=1S/C48H71N5O7/c1-5-7-8-9-10-11-12-13-14-15-16-18-38(54)32-37(24-26-50)48(58)53(4)46-36-21-23-45(60-28-27-51)40(33-36)39-30-35(20-22-44(39)59-6-2)31-41(42(55)19-17-25-49)52-47(57)34(3)29-43(46)56/h20-23,30,33-34,37,41,46H,5-19,24,26-29,31-32,50-51H2,1-4H3,(H,52,57)/t34-,37-,41+,46+/m1/s1
• InChIKey: JUJXRGKGTOTQQL-HHUPFXBHSA-N
• XLogP: 7.72
• TPSA: 194.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 26
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	830.12
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-8-(3-cyanopropanoyl)-3-ethoxy-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]-2-(2-aminoethyl)-N-methyl-4-oxoheptadecanamide?

The IUPAC name of (2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-8-(3-cyanopropanoyl)-3-ethoxy-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]-2-(2-aminoethyl)-N-methyl-4-oxoheptadecanamide (CID 159026934) is (2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-8-(3-cyanopropanoyl)-3-ethoxy-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]-2-(2-aminoethyl)-N-methyl-4-oxoheptadecanamide.

What is the SMILES notation for (2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-8-(3-cyanopropanoyl)-3-ethoxy-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]-2-(2-aminoethyl)-N-methyl-4-oxoheptadecanamide?

The canonical SMILES for (2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-8-(3-cyanopropanoyl)-3-ethoxy-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]-2-(2-aminoethyl)-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)c(c2)-c2cc1ccc2OCCN.

What is the InChIKey of (2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-8-(3-cyanopropanoyl)-3-ethoxy-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]-2-(2-aminoethyl)-N-methyl-4-oxoheptadecanamide?

The InChIKey is JUJXRGKGTOTQQL-HHUPFXBHSA-N. The full InChI is InChI=1S/C48H71N5O7/c1-5-7-8-9-10-11-12-13-14-15-16-18-38(54)32-37(24-26-50)48(58)53(4)46-36-21-23-45(60-28-27-51)40(33-36)39-30-35(20-22-44(39)59-6-2)31-41(42(55)19-17-25-49)52-47(57)34(3)29-43(46)56/h20-23,30,33-34,37,41,46H,5-19,24,26-29,31-32,50-51H2,1-4H3,(H,52,57)/t34-,37-,41+,46+/m1/s1.

What are the key properties of (2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-8-(3-cyanopropanoyl)-3-ethoxy-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]-2-(2-aminoethyl)-N-methyl-4-oxoheptadecanamide?

(2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-8-(3-cyanopropanoyl)-3-ethoxy-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]-2-(2-aminoethyl)-N-methyl-4-oxoheptadecanamide has a molecular weight of 830.12 g/mol, XLogP of 7.72, 26 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-8-(3-cyanopropanoyl)-3-ethoxy-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]-2-(2-aminoethyl)-N-methyl-4-oxoheptadecanamide is sourced from PubChem (CID 159026934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).