(2R)-N-[(8S,11R,14S)-3-(2-aminoethoxy)-8-(3-cyanopropanoyl)-18-hydroxy-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)-4-[2-(4-tert-butylphenyl)-4-methylpyrimidin-5-yl]-N-methyl-4-oxobutanamide

C48H57N7O7 — CID 157286442

About (2R)-N-[(8S,11R,14S)-3-(2-aminoethoxy)-8-(3-cyanopropanoyl)-18-hydroxy-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)-4-[2-(4-tert-butylphenyl)-4-methylpyrimidin-5-yl]-N-methyl-4-oxobutanamide

(2R)-N-[(8S,11R,14S)-3-(2-aminoethoxy)-8-(3-cyanopropanoyl)-18-hydroxy-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)-4-[2-(4-tert-butylphenyl)-4-methylpyrimidin-5-yl]-N-methyl-4-oxobutanamide (PubChem CID 157286442) has the molecular formula C48H57N7O7 and a molecular weight of 844.03 g/mol. Its IUPAC name is (2R)-N-[(8S,11R,14S)-3-(2-aminoethoxy)-8-(3-cyanopropanoyl)-18-hydroxy-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)-4-[2-(4-tert-butylphenyl)-4-methylpyrimidin-5-yl]-N-methyl-4-oxobutanamide.

Molecular Properties

• Compound Name: (2R)-N-[(8S,11R,14S)-3-(2-aminoethoxy)-8-(3-cyanopropanoyl)-18-hydroxy-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)-4-[2-(4-tert-butylphenyl)-4-methylpyrimidin-5-yl]-N-methyl-4-oxobutanamide
• PubChem CID: 157286442
• Molecular Formula: C48H57N7O7
• Molecular Weight: 844.03 g/mol
• Exact Mass: 843.43
• IUPAC Name: (2R)-N-[(8S,11R,14S)-3-(2-aminoethoxy)-8-(3-cyanopropanoyl)-18-hydroxy-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)-4-[2-(4-tert-butylphenyl)-4-methylpyrimidin-5-yl]-N-methyl-4-oxobutanamide
• SMILES: Cc1nc(-c2ccc(C(C)(C)C)cc2)ncc1C(=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(OCCN)c(c2)-c2cc1ccc2O
• InChI: InChI=1S/C48H57N7O7/c1-28-22-42(59)44(55(6)47(61)33(17-19-50)26-41(58)37-27-52-45(53-29(37)2)31-10-13-34(14-11-31)48(3,4)5)32-12-15-39(56)35(25-32)36-23-30(9-16-43(36)62-21-20-51)24-38(54-46(28)60)40(57)8-7-18-49/h9-16,23,25,27-28,33,38,44,56H,7-8,17,19-22,24,26,50-51H2,1-6H3,(H,54,60)/t28-,33-,38+,44+/m1/s1
• InChIKey: BAHCSXRUZKMJLK-YVVDKVOOSA-N
• XLogP: 5.71
• TPSA: 231.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	844.03
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(8S,11R,14S)-3-(2-aminoethoxy)-8-(3-cyanopropanoyl)-18-hydroxy-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)-4-[2-(4-tert-butylphenyl)-4-methylpyrimidin-5-yl]-N-methyl-4-oxobutanamide?

The IUPAC name of (2R)-N-[(8S,11R,14S)-3-(2-aminoethoxy)-8-(3-cyanopropanoyl)-18-hydroxy-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)-4-[2-(4-tert-butylphenyl)-4-methylpyrimidin-5-yl]-N-methyl-4-oxobutanamide (CID 157286442) is (2R)-N-[(8S,11R,14S)-3-(2-aminoethoxy)-8-(3-cyanopropanoyl)-18-hydroxy-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)-4-[2-(4-tert-butylphenyl)-4-methylpyrimidin-5-yl]-N-methyl-4-oxobutanamide.

What is the SMILES notation for (2R)-N-[(8S,11R,14S)-3-(2-aminoethoxy)-8-(3-cyanopropanoyl)-18-hydroxy-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)-4-[2-(4-tert-butylphenyl)-4-methylpyrimidin-5-yl]-N-methyl-4-oxobutanamide?

The canonical SMILES for (2R)-N-[(8S,11R,14S)-3-(2-aminoethoxy)-8-(3-cyanopropanoyl)-18-hydroxy-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)-4-[2-(4-tert-butylphenyl)-4-methylpyrimidin-5-yl]-N-methyl-4-oxobutanamide is Cc1nc(-c2ccc(C(C)(C)C)cc2)ncc1C(=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(OCCN)c(c2)-c2cc1ccc2O.

What is the InChIKey of (2R)-N-[(8S,11R,14S)-3-(2-aminoethoxy)-8-(3-cyanopropanoyl)-18-hydroxy-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)-4-[2-(4-tert-butylphenyl)-4-methylpyrimidin-5-yl]-N-methyl-4-oxobutanamide?

The InChIKey is BAHCSXRUZKMJLK-YVVDKVOOSA-N. The full InChI is InChI=1S/C48H57N7O7/c1-28-22-42(59)44(55(6)47(61)33(17-19-50)26-41(58)37-27-52-45(53-29(37)2)31-10-13-34(14-11-31)48(3,4)5)32-12-15-39(56)35(25-32)36-23-30(9-16-43(36)62-21-20-51)24-38(54-46(28)60)40(57)8-7-18-49/h9-16,23,25,27-28,33,38,44,56H,7-8,17,19-22,24,26,50-51H2,1-6H3,(H,54,60)/t28-,33-,38+,44+/m1/s1.

What are the key properties of (2R)-N-[(8S,11R,14S)-3-(2-aminoethoxy)-8-(3-cyanopropanoyl)-18-hydroxy-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)-4-[2-(4-tert-butylphenyl)-4-methylpyrimidin-5-yl]-N-methyl-4-oxobutanamide?

(2R)-N-[(8S,11R,14S)-3-(2-aminoethoxy)-8-(3-cyanopropanoyl)-18-hydroxy-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)-4-[2-(4-tert-butylphenyl)-4-methylpyrimidin-5-yl]-N-methyl-4-oxobutanamide has a molecular weight of 844.03 g/mol, XLogP of 5.71, 14 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(8S,11R,14S)-3-(2-aminoethoxy)-8-(3-cyanopropanoyl)-18-hydroxy-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)-4-[2-(4-tert-butylphenyl)-4-methylpyrimidin-5-yl]-N-methyl-4-oxobutanamide is sourced from PubChem (CID 157286442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).