(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)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxobutanamide

C49H59N7O7 — CID 158950731

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)-4,6-dimethylpyrimidin-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)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxobutanamide (PubChem CID 158950731) has the molecular formula C49H59N7O7 and a molecular weight of 858.05 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)-4,6-dimethylpyrimidin-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)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxobutanamide
• PubChem CID: 158950731
• Molecular Formula: C49H59N7O7
• Molecular Weight: 858.05 g/mol
• Exact Mass: 857.45
• 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)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxobutanamide
• SMILES: Cc1nc(-c2ccc(C(C)(C)C)cc2)nc(C)c1C(=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/C49H59N7O7/c1-28-23-42(60)45(33-13-16-39(57)36(26-33)37-24-31(10-17-43(37)63-22-21-52)25-38(55-47(28)61)40(58)9-8-19-50)56(7)48(62)34(18-20-51)27-41(59)44-29(2)53-46(54-30(44)3)32-11-14-35(15-12-32)49(4,5)6/h10-17,24,26,28,34,38,45,57H,8-9,18,20-23,25,27,51-52H2,1-7H3,(H,55,61)/t28-,34-,38+,45+/m1/s1
• InChIKey: JLJVHCFGWGSXCF-FEKRCNFXSA-N
• XLogP: 6.01
• TPSA: 231.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.05
LogP ≤ 5	6.01
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)-4,6-dimethylpyrimidin-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)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxobutanamide (CID 158950731) 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)-4,6-dimethylpyrimidin-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)-4,6-dimethylpyrimidin-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)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxobutanamide is Cc1nc(-c2ccc(C(C)(C)C)cc2)nc(C)c1C(=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)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxobutanamide?

The InChIKey is JLJVHCFGWGSXCF-FEKRCNFXSA-N. The full InChI is InChI=1S/C49H59N7O7/c1-28-23-42(60)45(33-13-16-39(57)36(26-33)37-24-31(10-17-43(37)63-22-21-52)25-38(55-47(28)61)40(58)9-8-19-50)56(7)48(62)34(18-20-51)27-41(59)44-29(2)53-46(54-30(44)3)32-11-14-35(15-12-32)49(4,5)6/h10-17,24,26,28,34,38,45,57H,8-9,18,20-23,25,27,51-52H2,1-7H3,(H,55,61)/t28-,34-,38+,45+/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)-4,6-dimethylpyrimidin-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)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxobutanamide has a molecular weight of 858.05 g/mol, XLogP of 6.01, 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)-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxobutanamide is sourced from PubChem (CID 158950731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).