(2R)-N-[(8S,11R,14S)-3-(2-aminoethoxy)-8-(3-cyanopropanoyl)-18-methoxy-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

C49H59N7O7 — CID 152806031

About (2R)-N-[(8S,11R,14S)-3-(2-aminoethoxy)-8-(3-cyanopropanoyl)-18-methoxy-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-methoxy-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 152806031) 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-methoxy-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-methoxy-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: 152806031
• 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-methoxy-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: COc1ccc2cc1-c1cc(ccc1OCCN)C[C@@H](C(=O)CCC#N)NC(=O)[C@H](C)CC(=O)[C@H]2N(C)C(=O)[C@H](CCN)CC(=O)c1cnc(-c2ccc(C(C)(C)C)cc2)nc1C
• InChI: InChI=1S/C49H59N7O7/c1-29-23-42(59)45(56(6)48(61)34(18-20-51)27-41(58)38-28-53-46(54-30(38)2)32-11-14-35(15-12-32)49(3,4)5)33-13-17-43(62-7)37(26-33)36-24-31(10-16-44(36)63-22-21-52)25-39(55-47(29)60)40(57)9-8-19-50/h10-17,24,26,28-29,34,39,45H,8-9,18,20-23,25,27,51-52H2,1-7H3,(H,55,60)/t29-,34-,39+,45+/m1/s1
• InChIKey: SPNDJUAMRJKXTH-HQZNANNCSA-N
• XLogP: 6.01
• TPSA: 220.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	858.05
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	3
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-methoxy-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-methoxy-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 152806031) is (2R)-N-[(8S,11R,14S)-3-(2-aminoethoxy)-8-(3-cyanopropanoyl)-18-methoxy-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-methoxy-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-methoxy-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 COc1ccc2cc1-c1cc(ccc1OCCN)C[C@@H](C(=O)CCC#N)NC(=O)[C@H](C)CC(=O)[C@H]2N(C)C(=O)[C@H](CCN)CC(=O)c1cnc(-c2ccc(C(C)(C)C)cc2)nc1C.

What is the InChIKey of (2R)-N-[(8S,11R,14S)-3-(2-aminoethoxy)-8-(3-cyanopropanoyl)-18-methoxy-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 SPNDJUAMRJKXTH-HQZNANNCSA-N. The full InChI is InChI=1S/C49H59N7O7/c1-29-23-42(59)45(56(6)48(61)34(18-20-51)27-41(58)38-28-53-46(54-30(38)2)32-11-14-35(15-12-32)49(3,4)5)33-13-17-43(62-7)37(26-33)36-24-31(10-16-44(36)63-22-21-52)25-39(55-47(29)60)40(57)9-8-19-50/h10-17,24,26,28-29,34,39,45H,8-9,18,20-23,25,27,51-52H2,1-7H3,(H,55,60)/t29-,34-,39+,45+/m1/s1.

What are the key properties of (2R)-N-[(8S,11R,14S)-3-(2-aminoethoxy)-8-(3-cyanopropanoyl)-18-methoxy-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-methoxy-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 858.05 g/mol, XLogP of 6.01, 15 rotatable bonds, 3 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-methoxy-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 152806031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).