tert-butyl N-[2-[[(8S,11R,14S)-14-[[(2R)-2-(2-aminoethyl)-4-[2-(4-cyclohexyloxyphenyl)-4,6-dimethylpyrimidin-5-yl]-4-oxobutanoyl]-methylamino]-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl]oxy]ethyl]carbamate

C59H75N7O10 — CID 157447620

About tert-butyl N-[2-[[(8S,11R,14S)-14-[[(2R)-2-(2-aminoethyl)-4-[2-(4-cyclohexyloxyphenyl)-4,6-dimethylpyrimidin-5-yl]-4-oxobutanoyl]-methylamino]-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl]oxy]ethyl]carbamate

tert-butyl N-[2-[[(8S,11R,14S)-14-[[(2R)-2-(2-aminoethyl)-4-[2-(4-cyclohexyloxyphenyl)-4,6-dimethylpyrimidin-5-yl]-4-oxobutanoyl]-methylamino]-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl]oxy]ethyl]carbamate (PubChem CID 157447620) has the molecular formula C59H75N7O10 and a molecular weight of 1042.29 g/mol. Its IUPAC name is tert-butyl N-[2-[[(8S,11R,14S)-14-[[(2R)-2-(2-aminoethyl)-4-[2-(4-cyclohexyloxyphenyl)-4,6-dimethylpyrimidin-5-yl]-4-oxobutanoyl]-methylamino]-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl]oxy]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[(8S,11R,14S)-14-[[(2R)-2-(2-aminoethyl)-4-[2-(4-cyclohexyloxyphenyl)-4,6-dimethylpyrimidin-5-yl]-4-oxobutanoyl]-methylamino]-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl]oxy]ethyl]carbamate
• PubChem CID: 157447620
• Molecular Formula: C59H75N7O10
• Molecular Weight: 1042.29 g/mol
• Exact Mass: 1041.56
• IUPAC Name: tert-butyl N-[2-[[(8S,11R,14S)-14-[[(2R)-2-(2-aminoethyl)-4-[2-(4-cyclohexyloxyphenyl)-4,6-dimethylpyrimidin-5-yl]-4-oxobutanoyl]-methylamino]-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl]oxy]ethyl]carbamate
• SMILES: CCCOc1ccc2cc1-c1cc(ccc1OCCNC(=O)OC(C)(C)C)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)c1c(C)nc(-c2ccc(OC3CCCCC3)cc2)nc1C
• InChI: InChI=1S/C59H75N7O10/c1-9-29-73-52-24-20-41-34-46(52)45-32-39(17-23-51(45)74-30-28-62-58(72)76-59(5,6)7)33-47(48(67)16-13-26-60)65-56(70)36(2)31-50(69)54(41)66(8)57(71)42(25-27-61)35-49(68)53-37(3)63-55(64-38(53)4)40-18-21-44(22-19-40)75-43-14-11-10-12-15-43/h17-24,32,34,36,42-43,47,54H,9-16,25,27-31,33,35,61H2,1-8H3,(H,62,72)(H,65,70)/t36-,42-,47+,54+/m1/s1
• InChIKey: IEDYJPLUZIKGET-RUIXORRMSA-N
• XLogP: 9.08
• TPSA: 242.23 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1042.29
LogP ≤ 5	9.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[(8S,11R,14S)-14-[[(2R)-2-(2-aminoethyl)-4-[2-(4-cyclohexyloxyphenyl)-4,6-dimethylpyrimidin-5-yl]-4-oxobutanoyl]-methylamino]-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl]oxy]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[(8S,11R,14S)-14-[[(2R)-2-(2-aminoethyl)-4-[2-(4-cyclohexyloxyphenyl)-4,6-dimethylpyrimidin-5-yl]-4-oxobutanoyl]-methylamino]-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl]oxy]ethyl]carbamate (CID 157447620) is tert-butyl N-[2-[[(8S,11R,14S)-14-[[(2R)-2-(2-aminoethyl)-4-[2-(4-cyclohexyloxyphenyl)-4,6-dimethylpyrimidin-5-yl]-4-oxobutanoyl]-methylamino]-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl]oxy]ethyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[(8S,11R,14S)-14-[[(2R)-2-(2-aminoethyl)-4-[2-(4-cyclohexyloxyphenyl)-4,6-dimethylpyrimidin-5-yl]-4-oxobutanoyl]-methylamino]-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl]oxy]ethyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[(8S,11R,14S)-14-[[(2R)-2-(2-aminoethyl)-4-[2-(4-cyclohexyloxyphenyl)-4,6-dimethylpyrimidin-5-yl]-4-oxobutanoyl]-methylamino]-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl]oxy]ethyl]carbamate is CCCOc1ccc2cc1-c1cc(ccc1OCCNC(=O)OC(C)(C)C)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)c1c(C)nc(-c2ccc(OC3CCCCC3)cc2)nc1C.

What is the InChIKey of tert-butyl N-[2-[[(8S,11R,14S)-14-[[(2R)-2-(2-aminoethyl)-4-[2-(4-cyclohexyloxyphenyl)-4,6-dimethylpyrimidin-5-yl]-4-oxobutanoyl]-methylamino]-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl]oxy]ethyl]carbamate?

The InChIKey is IEDYJPLUZIKGET-RUIXORRMSA-N. The full InChI is InChI=1S/C59H75N7O10/c1-9-29-73-52-24-20-41-34-46(52)45-32-39(17-23-51(45)74-30-28-62-58(72)76-59(5,6)7)33-47(48(67)16-13-26-60)65-56(70)36(2)31-50(69)54(41)66(8)57(71)42(25-27-61)35-49(68)53-37(3)63-55(64-38(53)4)40-18-21-44(22-19-40)75-43-14-11-10-12-15-43/h17-24,32,34,36,42-43,47,54H,9-16,25,27-31,33,35,61H2,1-8H3,(H,62,72)(H,65,70)/t36-,42-,47+,54+/m1/s1.

What are the key properties of tert-butyl N-[2-[[(8S,11R,14S)-14-[[(2R)-2-(2-aminoethyl)-4-[2-(4-cyclohexyloxyphenyl)-4,6-dimethylpyrimidin-5-yl]-4-oxobutanoyl]-methylamino]-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl]oxy]ethyl]carbamate?

tert-butyl N-[2-[[(8S,11R,14S)-14-[[(2R)-2-(2-aminoethyl)-4-[2-(4-cyclohexyloxyphenyl)-4,6-dimethylpyrimidin-5-yl]-4-oxobutanoyl]-methylamino]-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl]oxy]ethyl]carbamate has a molecular weight of 1042.29 g/mol, XLogP of 9.08, 20 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[(8S,11R,14S)-14-[[(2R)-2-(2-aminoethyl)-4-[2-(4-cyclohexyloxyphenyl)-4,6-dimethylpyrimidin-5-yl]-4-oxobutanoyl]-methylamino]-8-(3-cyanopropanoyl)-11-methyl-10,13-dioxo-18-propoxy-9-azatricyclo[13.3.1.12,6]icosa-1(18),2,4,6(20),15(19),16-hexaen-3-yl]oxy]ethyl]carbamate is sourced from PubChem (CID 157447620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).