(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-[2-(4-tert-butylphenyl)ethynyl]-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxobutanamide

C53H64N8O7 — CID 146776376

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-[2-(4-tert-butylphenyl)ethynyl]-4,6-dimethylpyrimidin-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-[2-(4-tert-butylphenyl)ethynyl]-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxobutanamide (PubChem CID 146776376) has the molecular formula C53H64N8O7 and a molecular weight of 925.14 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-[2-(4-tert-butylphenyl)ethynyl]-4,6-dimethylpyrimidin-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-[2-(4-tert-butylphenyl)ethynyl]-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxobutanamide
• PubChem CID: 146776376
• Molecular Formula: C53H64N8O7
• Molecular Weight: 925.14 g/mol
• Exact Mass: 924.49
• 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-[2-(4-tert-butylphenyl)ethynyl]-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxobutanamide
• SMILES: Cc1nc(C#Cc2ccc(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)-c2cc1ccc2OCCN
• InChI: InChI=1S/C53H64N8O7/c1-32-27-45(64)50(61(7)52(66)38(20-22-55)31-44(63)49-33(2)58-48(59-34(49)3)19-13-35-10-15-39(16-11-35)53(4,5)6)37-14-18-47(68-26-24-57)41(30-37)40-28-36(12-17-46(40)67-25-23-56)29-42(60-51(32)65)43(62)9-8-21-54/h10-12,14-18,28,30,32,38,42,50H,8-9,20,22-27,29,31,55-57H2,1-7H3,(H,60,65)/t32-,38-,42+,50+/m1/s1
• InChIKey: RSUPHKBUGBITTN-ASCRKFLFSA-N
• XLogP: 5.38
• TPSA: 246.71 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 16
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.14
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', '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-[2-[2-(4-tert-butylphenyl)ethynyl]-4,6-dimethylpyrimidin-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-[2-(4-tert-butylphenyl)ethynyl]-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxobutanamide (CID 146776376) 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-[2-(4-tert-butylphenyl)ethynyl]-4,6-dimethylpyrimidin-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-[2-(4-tert-butylphenyl)ethynyl]-4,6-dimethylpyrimidin-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-[2-(4-tert-butylphenyl)ethynyl]-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxobutanamide is Cc1nc(C#Cc2ccc(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)-c2cc1ccc2OCCN.

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-[2-(4-tert-butylphenyl)ethynyl]-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxobutanamide?

The InChIKey is RSUPHKBUGBITTN-ASCRKFLFSA-N. The full InChI is InChI=1S/C53H64N8O7/c1-32-27-45(64)50(61(7)52(66)38(20-22-55)31-44(63)49-33(2)58-48(59-34(49)3)19-13-35-10-15-39(16-11-35)53(4,5)6)37-14-18-47(68-26-24-57)41(30-37)40-28-36(12-17-46(40)67-25-23-56)29-42(60-51(32)65)43(62)9-8-21-54/h10-12,14-18,28,30,32,38,42,50H,8-9,20,22-27,29,31,55-57H2,1-7H3,(H,60,65)/t32-,38-,42+,50+/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-[2-(4-tert-butylphenyl)ethynyl]-4,6-dimethylpyrimidin-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-[2-(4-tert-butylphenyl)ethynyl]-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxobutanamide has a molecular weight of 925.14 g/mol, XLogP of 5.38, 16 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-[2-(4-tert-butylphenyl)ethynyl]-4,6-dimethylpyrimidin-5-yl]-N-methyl-4-oxobutanamide is sourced from PubChem (CID 146776376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).