(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-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]-4-[4,6-dimethyl-2-(4-pentoxyphenyl)pyrimidin-5-yl]-N-methyl-4-oxobutanamide

C52H66N8O8 — CID 157336806

About (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-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]-4-[4,6-dimethyl-2-(4-pentoxyphenyl)pyrimidin-5-yl]-N-methyl-4-oxobutanamide

(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-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]-4-[4,6-dimethyl-2-(4-pentoxyphenyl)pyrimidin-5-yl]-N-methyl-4-oxobutanamide (PubChem CID 157336806) has the molecular formula C52H66N8O8 and a molecular weight of 931.15 g/mol. Its IUPAC name is (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-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]-4-[4,6-dimethyl-2-(4-pentoxyphenyl)pyrimidin-5-yl]-N-methyl-4-oxobutanamide.

Molecular Properties

• Compound Name: (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-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]-4-[4,6-dimethyl-2-(4-pentoxyphenyl)pyrimidin-5-yl]-N-methyl-4-oxobutanamide
• PubChem CID: 157336806
• Molecular Formula: C52H66N8O8
• Molecular Weight: 931.15 g/mol
• Exact Mass: 930.50
• IUPAC Name: (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-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]-4-[4,6-dimethyl-2-(4-pentoxyphenyl)pyrimidin-5-yl]-N-methyl-4-oxobutanamide
• SMILES: CCCCCOc1ccc(-c2nc(C)c(C(=O)C[C@@H](CCN)C(=O)N(C)[C@@H]3C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)CCC#N)Cc4ccc(OCCN)c(c4)-c4cc3ccc4OCCN)c(C)n2)cc1
• InChI: InChI=1S/C52H66N8O8/c1-6-7-8-24-66-39-15-12-36(13-16-39)50-57-33(3)48(34(4)58-50)44(62)31-38(19-21-54)52(65)60(5)49-37-14-18-47(68-26-23-56)41(30-37)40-28-35(11-17-46(40)67-25-22-55)29-42(43(61)10-9-20-53)59-51(64)32(2)27-45(49)63/h11-18,28,30,32,38,42,49H,6-10,19,21-27,29,31,54-56H2,1-5H3,(H,59,64)/t32-,38-,42+,49+/m1/s1
• InChIKey: BFXUZOUYUCYNNW-MKGOAXCWSA-N
• XLogP: 5.92
• TPSA: 255.94 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 22
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	931.15
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-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]-4-[4,6-dimethyl-2-(4-pentoxyphenyl)pyrimidin-5-yl]-N-methyl-4-oxobutanamide?

The IUPAC name of (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-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]-4-[4,6-dimethyl-2-(4-pentoxyphenyl)pyrimidin-5-yl]-N-methyl-4-oxobutanamide (CID 157336806) is (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-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]-4-[4,6-dimethyl-2-(4-pentoxyphenyl)pyrimidin-5-yl]-N-methyl-4-oxobutanamide.

What is the SMILES notation for (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-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]-4-[4,6-dimethyl-2-(4-pentoxyphenyl)pyrimidin-5-yl]-N-methyl-4-oxobutanamide?

The canonical SMILES for (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-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]-4-[4,6-dimethyl-2-(4-pentoxyphenyl)pyrimidin-5-yl]-N-methyl-4-oxobutanamide is CCCCCOc1ccc(-c2nc(C)c(C(=O)C[C@@H](CCN)C(=O)N(C)[C@@H]3C(=O)C[C@@H](C)C(=O)N[C@H](C(=O)CCC#N)Cc4ccc(OCCN)c(c4)-c4cc3ccc4OCCN)c(C)n2)cc1.

What is the InChIKey of (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-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]-4-[4,6-dimethyl-2-(4-pentoxyphenyl)pyrimidin-5-yl]-N-methyl-4-oxobutanamide?

The InChIKey is BFXUZOUYUCYNNW-MKGOAXCWSA-N. The full InChI is InChI=1S/C52H66N8O8/c1-6-7-8-24-66-39-15-12-36(13-16-39)50-57-33(3)48(34(4)58-50)44(62)31-38(19-21-54)52(65)60(5)49-37-14-18-47(68-26-23-56)41(30-37)40-28-35(11-17-46(40)67-25-22-55)29-42(43(61)10-9-20-53)59-51(64)32(2)27-45(49)63/h11-18,28,30,32,38,42,49H,6-10,19,21-27,29,31,54-56H2,1-5H3,(H,59,64)/t32-,38-,42+,49+/m1/s1.

What are the key properties of (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-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]-4-[4,6-dimethyl-2-(4-pentoxyphenyl)pyrimidin-5-yl]-N-methyl-4-oxobutanamide?

(2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-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]-4-[4,6-dimethyl-2-(4-pentoxyphenyl)pyrimidin-5-yl]-N-methyl-4-oxobutanamide has a molecular weight of 931.15 g/mol, XLogP of 5.92, 22 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-(2-aminoethyl)-N-[(8S,11R,14S)-3,18-bis(2-aminoethoxy)-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]-4-[4,6-dimethyl-2-(4-pentoxyphenyl)pyrimidin-5-yl]-N-methyl-4-oxobutanamide is sourced from PubChem (CID 157336806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).