tert-butyl N-[1-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]pyrrolidin-3-yl]carbamate

C38H47Cl2N5O4 — CID 67207135

IUPACtert-butyl N-[1-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]pyrrolidin-3-yl]carbamate
SMILESCCOc1cc(C(C)(C)C)ncc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C38H47Cl2N5O4/c1-10-48-30-21-31(35(2,3)4)41-22-29(30)32-43-37(8,24-11-15-26(39)16-12-24)38(9,25-13-17-27(40)18-14-25)45(32)34(47)44-20-19-28(23-44)42-33(46)49-36(5,6)7/h11-18,21-22,28H,10,19-20,23H2,1-9H3,(H,42,46)/t28?,37-,38+/m0/s1
InChIKeyJCFUQUHGOJHFHJ-AMBWMMJYSA-N
MW708.73 g/mol
LogP8.70
Rot. Bonds6

About tert-butyl N-[1-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]pyrrolidin-3-yl]carbamate

tert-butyl N-[1-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]pyrrolidin-3-yl]carbamate (PubChem CID 67207135) has the molecular formula C38H47Cl2N5O4 and a molecular weight of 708.73 g/mol. Its IUPAC name is tert-butyl N-[1-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]pyrrolidin-3-yl]carbamate
PubChem CID67207135
Molecular FormulaC38H47Cl2N5O4
Molecular Weight708.73 g/mol
Exact Mass707.30
IUPAC Nametert-butyl N-[1-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]pyrrolidin-3-yl]carbamate
SMILESCCOc1cc(C(C)(C)C)ncc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C38H47Cl2N5O4/c1-10-48-30-21-31(35(2,3)4)41-22-29(30)32-43-37(8,24-11-15-26(39)16-12-24)38(9,25-13-17-27(40)18-14-25)45(32)34(47)44-20-19-28(23-44)42-33(46)49-36(5,6)7/h11-18,21-22,28H,10,19-20,23H2,1-9H3,(H,42,46)/t28?,37-,38+/m0/s1
InChIKeyJCFUQUHGOJHFHJ-AMBWMMJYSA-N
XLogP8.70
TPSA96.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500708.73
LogP ≤ 58.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[1-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]pyrrolidin-3-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[1-[(4R,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidin-4-yl]carbamate
CID 67207475
tert-butyl N-[1-[2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidin-4-yl]carbamate
CID 76588629
4-[[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]amino]piperidine-1-carboxylic acid
CID 123867912
[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 25260555
tert-butyl [4-[[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]amino]piperidin-1-yl] carbonate
CID 89120491
1-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]-N-(cyclopentylmethyl)piperidine-4-carboxamide
CID 68938428
ethyl (1R,5R)-3-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 67207495
(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethyl-N-piperidin-4-ylimidazole-1-carboxamide
CID 67206259
[2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 67205754
1-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperidine-4-carboxylic acid;N-methyl-2-methylsulfonylethanamine
CID 172723543
4-[2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]piperazin-2-one
CID 68729546
(4S,5S)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl chloride
CID 91551511

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]pyrrolidin-3-yl]carbamate (CID 67207135) is tert-butyl N-[1-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]pyrrolidin-3-yl]carbamate is CCOc1cc(C(C)(C)C)ncc1C1=N[C@@](C)(c2ccc(Cl)cc2)[C@@](C)(c2ccc(Cl)cc2)N1C(=O)N1CCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]pyrrolidin-3-yl]carbamate?
The InChIKey is JCFUQUHGOJHFHJ-AMBWMMJYSA-N. The full InChI is InChI=1S/C38H47Cl2N5O4/c1-10-48-30-21-31(35(2,3)4)41-22-29(30)32-43-37(8,24-11-15-26(39)16-12-24)38(9,25-13-17-27(40)18-14-25)45(32)34(47)44-20-19-28(23-44)42-33(46)49-36(5,6)7/h11-18,21-22,28H,10,19-20,23H2,1-9H3,(H,42,46)/t28?,37-,38+/m0/s1.
What are the key properties of tert-butyl N-[1-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[1-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]pyrrolidin-3-yl]carbamate has a molecular weight of 708.73 g/mol, XLogP of 8.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(4S,5R)-2-(6-tert-butyl-4-ethoxy-3-pyridinyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazole-1-carbonyl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 67207135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).