(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-[2-(4-ethylphenyl)-4-methylpyrimidin-5-yl]-N-methyl-4-oxobutanamide

C48H58N8O7 — CID 157338625

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-[2-(4-ethylphenyl)-4-methylpyrimidin-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-[2-(4-ethylphenyl)-4-methylpyrimidin-5-yl]-N-methyl-4-oxobutanamide (PubChem CID 157338625) has the molecular formula C48H58N8O7 and a molecular weight of 859.04 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-[2-(4-ethylphenyl)-4-methylpyrimidin-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-[2-(4-ethylphenyl)-4-methylpyrimidin-5-yl]-N-methyl-4-oxobutanamide
• PubChem CID: 157338625
• Molecular Formula: C48H58N8O7
• Molecular Weight: 859.04 g/mol
• Exact Mass: 858.44
• 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-[2-(4-ethylphenyl)-4-methylpyrimidin-5-yl]-N-methyl-4-oxobutanamide
• SMILES: CCc1ccc(-c2ncc(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/C48H58N8O7/c1-5-31-8-11-33(12-9-31)46-53-28-38(30(3)54-46)41(58)27-35(16-18-50)48(61)56(4)45-34-13-15-44(63-22-20-52)37(26-34)36-24-32(10-14-43(36)62-21-19-51)25-39(40(57)7-6-17-49)55-47(60)29(2)23-42(45)59/h8-15,24,26,28-29,35,39,45H,5-7,16,18-23,25,27,50-52H2,1-4H3,(H,55,60)/t29-,35-,39+,45+/m1/s1
• InChIKey: BGDCWXYCDIYGSA-CFXVYRCRSA-N
• XLogP: 4.60
• TPSA: 246.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	859.04
LogP ≤ 5	4.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

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-[2-(4-ethylphenyl)-4-methylpyrimidin-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-[2-(4-ethylphenyl)-4-methylpyrimidin-5-yl]-N-methyl-4-oxobutanamide (CID 157338625) 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-[2-(4-ethylphenyl)-4-methylpyrimidin-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-[2-(4-ethylphenyl)-4-methylpyrimidin-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-[2-(4-ethylphenyl)-4-methylpyrimidin-5-yl]-N-methyl-4-oxobutanamide is CCc1ccc(-c2ncc(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-[2-(4-ethylphenyl)-4-methylpyrimidin-5-yl]-N-methyl-4-oxobutanamide?

The InChIKey is BGDCWXYCDIYGSA-CFXVYRCRSA-N. The full InChI is InChI=1S/C48H58N8O7/c1-5-31-8-11-33(12-9-31)46-53-28-38(30(3)54-46)41(58)27-35(16-18-50)48(61)56(4)45-34-13-15-44(63-22-20-52)37(26-34)36-24-32(10-14-43(36)62-21-19-51)25-39(40(57)7-6-17-49)55-47(60)29(2)23-42(45)59/h8-15,24,26,28-29,35,39,45H,5-7,16,18-23,25,27,50-52H2,1-4H3,(H,55,60)/t29-,35-,39+,45+/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-[2-(4-ethylphenyl)-4-methylpyrimidin-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-[2-(4-ethylphenyl)-4-methylpyrimidin-5-yl]-N-methyl-4-oxobutanamide has a molecular weight of 859.04 g/mol, XLogP of 4.60, 18 rotatable bonds, 4 hydrogen bond donors, and 13 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-[2-(4-ethylphenyl)-4-methylpyrimidin-5-yl]-N-methyl-4-oxobutanamide is sourced from PubChem (CID 157338625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).