(2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-3-propoxy-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

C49H73N5O7 — CID 159277964

About (2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-3-propoxy-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)-11-methyl-10,13-dioxo-3-propoxy-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 159277964) has the molecular formula C49H73N5O7 and a molecular weight of 844.15 g/mol. Its IUPAC name is (2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-3-propoxy-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)-11-methyl-10,13-dioxo-3-propoxy-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: 159277964
• Molecular Formula: C49H73N5O7
• Molecular Weight: 844.15 g/mol
• Exact Mass: 843.55
• IUPAC Name: (2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-3-propoxy-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(OCCC)c(c2)-c2cc1ccc2OCCN
• InChI: InChI=1S/C49H73N5O7/c1-5-7-8-9-10-11-12-13-14-15-16-18-39(55)33-38(24-26-51)49(59)54(4)47-37-21-23-46(61-29-27-52)41(34-37)40-31-36(20-22-45(40)60-28-6-2)32-42(43(56)19-17-25-50)53-48(58)35(3)30-44(47)57/h20-23,31,34-35,38,42,47H,5-19,24,26-30,32-33,51-52H2,1-4H3,(H,53,58)/t35-,38-,42+,47+/m1/s1
• InChIKey: KYNYNGNKFBPGQE-UTJZVBLSSA-N
• XLogP: 8.11
• TPSA: 194.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 27
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.15
LogP ≤ 5	8.11
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)-11-methyl-10,13-dioxo-3-propoxy-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)-11-methyl-10,13-dioxo-3-propoxy-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 159277964) is (2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-3-propoxy-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)-11-methyl-10,13-dioxo-3-propoxy-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)-11-methyl-10,13-dioxo-3-propoxy-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(OCCC)c(c2)-c2cc1ccc2OCCN.

What is the InChIKey of (2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-3-propoxy-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 KYNYNGNKFBPGQE-UTJZVBLSSA-N. The full InChI is InChI=1S/C49H73N5O7/c1-5-7-8-9-10-11-12-13-14-15-16-18-39(55)33-38(24-26-51)49(59)54(4)47-37-21-23-46(61-29-27-52)41(34-37)40-31-36(20-22-45(40)60-28-6-2)32-42(43(56)19-17-25-50)53-48(58)35(3)30-44(47)57/h20-23,31,34-35,38,42,47H,5-19,24,26-30,32-33,51-52H2,1-4H3,(H,53,58)/t35-,38-,42+,47+/m1/s1.

What are the key properties of (2R)-N-[(8S,11R,14S)-18-(2-aminoethoxy)-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-3-propoxy-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)-11-methyl-10,13-dioxo-3-propoxy-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 844.15 g/mol, XLogP of 8.11, 27 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)-11-methyl-10,13-dioxo-3-propoxy-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 159277964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).