N-tert-butyl-2-[4-[(4S,5R)-2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]acetamide

C38H49Cl2N7O3 — CID 25260549

IUPACN-tert-butyl-2-[4-[(4S,5R)-2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]acetamide
SMILESCCOc1nc(C(C)(C)C)ncc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)NC(C)(C)C)CC1
InChIInChI=1S/C38H49Cl2N7O3/c1-10-50-32-29(23-41-33(42-32)35(2,3)4)31-44-37(8,25-11-15-27(39)16-12-25)38(9,26-13-17-28(40)18-14-26)47(31)34(49)46-21-19-45(20-22-46)24-30(48)43-36(5,6)7/h11-18,23H,10,19-22,24H2,1-9H3,(H,43,48)/t37-,38+/m0/s1
InChIKeyHYQGXWFZFYESFW-QPPIDDCLSA-N
MW722.76 g/mol
LogP7.02
Rot. Bonds7

About N-tert-butyl-2-[4-[(4S,5R)-2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]acetamide

N-tert-butyl-2-[4-[(4S,5R)-2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]acetamide (PubChem CID 25260549) has the molecular formula C38H49Cl2N7O3 and a molecular weight of 722.76 g/mol. Its IUPAC name is N-tert-butyl-2-[4-[(4S,5R)-2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[4-[(4S,5R)-2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]acetamide
PubChem CID25260549
Molecular FormulaC38H49Cl2N7O3
Molecular Weight722.76 g/mol
Exact Mass721.33
IUPAC NameN-tert-butyl-2-[4-[(4S,5R)-2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]acetamide
SMILESCCOc1nc(C(C)(C)C)ncc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)NC(C)(C)C)CC1
InChIInChI=1S/C38H49Cl2N7O3/c1-10-50-32-29(23-41-33(42-32)35(2,3)4)31-44-37(8,25-11-15-27(39)16-12-25)38(9,26-13-17-28(40)18-14-26)47(31)34(49)46-21-19-45(20-22-46)24-30(48)43-36(5,6)7/h11-18,23H,10,19-22,24H2,1-9H3,(H,43,48)/t37-,38+/m0/s1
InChIKeyHYQGXWFZFYESFW-QPPIDDCLSA-N
XLogP7.02
TPSA103.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500722.76
LogP ≤ 57.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[4-[(4S,5R)-2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]acetamide?
The IUPAC name of N-tert-butyl-2-[4-[(4S,5R)-2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]acetamide (CID 25260549) is N-tert-butyl-2-[4-[(4S,5R)-2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]acetamide.
What is the SMILES notation for N-tert-butyl-2-[4-[(4S,5R)-2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]acetamide?
The canonical SMILES for N-tert-butyl-2-[4-[(4S,5R)-2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]acetamide is CCOc1nc(C(C)(C)C)ncc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCN(CC(=O)NC(C)(C)C)CC1.
What is the InChIKey of N-tert-butyl-2-[4-[(4S,5R)-2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]acetamide?
The InChIKey is HYQGXWFZFYESFW-QPPIDDCLSA-N. The full InChI is InChI=1S/C38H49Cl2N7O3/c1-10-50-32-29(23-41-33(42-32)35(2,3)4)31-44-37(8,25-11-15-27(39)16-12-25)38(9,26-13-17-28(40)18-14-26)47(31)34(49)46-21-19-45(20-22-46)24-30(48)43-36(5,6)7/h11-18,23H,10,19-22,24H2,1-9H3,(H,43,48)/t37-,38+/m0/s1.
What are the key properties of N-tert-butyl-2-[4-[(4S,5R)-2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]acetamide?
N-tert-butyl-2-[4-[(4S,5R)-2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]acetamide has a molecular weight of 722.76 g/mol, XLogP of 7.02, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[4-[(4S,5R)-2-(2-tert-butyl-4-ethoxypyrimidin-5-yl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-1-yl]acetamide is sourced from PubChem (CID 25260549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).