(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N-[(2S)-2,4-dimethylhexyl]-5-ethyl-N-propylpyrrolidine-2-carboxamide

C40H54Cl2N4O2S — CID 143692145

IUPAC(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N-[(2S)-2,4-dimethylhexyl]-5-ethyl-N-propylpyrrolidine-2-carboxamide
SMILESCCCN(C[C@@H](C)CC(C)CC)C(=O)[C@@H]1CC[C@@H](CC)N1C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)S1
InChIInChI=1S/C40H54Cl2N4O2S/c1-9-22-44(24-27(7)23-26(6)10-2)37(47)33-21-20-32(11-3)45(33)38(48)35-34(25(4)5)46-36(28-12-16-30(41)17-13-28)40(8,43-39(46)49-35)29-14-18-31(42)19-15-29/h12-19,25-27,32-33,36H,9-11,20-24H2,1-8H3/t26?,27-,32+,33-,36+,40-/m0/s1
InChIKeyMIIWLWHOTLVLOF-JFLLPRSBSA-N
MW725.87 g/mol
LogP10.32
Rot. Bonds13

About (2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N-[(2S)-2,4-dimethylhexyl]-5-ethyl-N-propylpyrrolidine-2-carboxamide

(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N-[(2S)-2,4-dimethylhexyl]-5-ethyl-N-propylpyrrolidine-2-carboxamide (PubChem CID 143692145) has the molecular formula C40H54Cl2N4O2S and a molecular weight of 725.87 g/mol. Its IUPAC name is (2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N-[(2S)-2,4-dimethylhexyl]-5-ethyl-N-propylpyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N-[(2S)-2,4-dimethylhexyl]-5-ethyl-N-propylpyrrolidine-2-carboxamide
PubChem CID143692145
Molecular FormulaC40H54Cl2N4O2S
Molecular Weight725.87 g/mol
Exact Mass724.33
IUPAC Name(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N-[(2S)-2,4-dimethylhexyl]-5-ethyl-N-propylpyrrolidine-2-carboxamide
SMILESCCCN(C[C@@H](C)CC(C)CC)C(=O)[C@@H]1CC[C@@H](CC)N1C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)S1
InChIInChI=1S/C40H54Cl2N4O2S/c1-9-22-44(24-27(7)23-26(6)10-2)37(47)33-21-20-32(11-3)45(33)38(48)35-34(25(4)5)46-36(28-12-16-30(41)17-13-28)40(8,43-39(46)49-35)29-14-18-31(42)19-15-29/h12-19,25-27,32-33,36H,9-11,20-24H2,1-8H3/t26?,27-,32+,33-,36+,40-/m0/s1
InChIKeyMIIWLWHOTLVLOF-JFLLPRSBSA-N
XLogP10.32
TPSA56.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.87
LogP ≤ 510.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N-[(2S)-2,4-dimethylhexyl]-5-ethyl-N-propylpyrrolidine-2-carboxamide with MolForge

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Related Compounds

(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N-[(2S)-4-ethyl-7-hydroxy-2-methylheptyl]-5-methyl-N-propylpyrrolidine-2-carboxamide
CID 143692152
(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethyl-N-methyl-N-[(3R)-1-methylpyrrolidin-3-yl]pyrrolidine-2-carboxamide
CID 58006894
(2S,5S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-[(dimethylamino)methyl]-N,N-dimethylpyrrolidine-2-carboxamide
CID 58006862
[(6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]-[(2R,5S)-2-ethyl-5-(pyridin-2-ylmethyl)pyrrolidin-1-yl]methanone
CID 152805889
ethyl (2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-3,6-dimethyl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidine-2-carboxylate
CID 58007024
(2S,5S)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-cyanopyrrolidine-2-carboxylic acid
CID 58007044
4-[5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N,N-dimethylpiperazine-1-carboxamide
CID 58007132
(5R,6S)-5,6-bis(4-chlorophenyl)-N-ethyl-6-methyl-N-(1-methylpiperidin-4-yl)-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carboxamide
CID 58007339
1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]ethanone
CID 68806087
[5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazol-2-yl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 58007116
(2S)-N-[2-[acetyl(methyl)amino]ethyl]-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N-methylpyrrolidine-2-carboxamide
CID 58007213
1-[(2R)-4-[(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidine-2-carbonyl]-2-methylpiperazin-1-yl]ethanone;(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-5-ethylpyrrolidine-2-carboxylic acid;1-[(2R)-2-methylpiperazin-1-yl]ethanone
CID 159538007

Frequently Asked Questions

What is the IUPAC name of (2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N-[(2S)-2,4-dimethylhexyl]-5-ethyl-N-propylpyrrolidine-2-carboxamide?
The IUPAC name of (2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N-[(2S)-2,4-dimethylhexyl]-5-ethyl-N-propylpyrrolidine-2-carboxamide (CID 143692145) is (2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N-[(2S)-2,4-dimethylhexyl]-5-ethyl-N-propylpyrrolidine-2-carboxamide.
What is the SMILES notation for (2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N-[(2S)-2,4-dimethylhexyl]-5-ethyl-N-propylpyrrolidine-2-carboxamide?
The canonical SMILES for (2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N-[(2S)-2,4-dimethylhexyl]-5-ethyl-N-propylpyrrolidine-2-carboxamide is CCCN(C[C@@H](C)CC(C)CC)C(=O)[C@@H]1CC[C@@H](CC)N1C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)S1.
What is the InChIKey of (2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N-[(2S)-2,4-dimethylhexyl]-5-ethyl-N-propylpyrrolidine-2-carboxamide?
The InChIKey is MIIWLWHOTLVLOF-JFLLPRSBSA-N. The full InChI is InChI=1S/C40H54Cl2N4O2S/c1-9-22-44(24-27(7)23-26(6)10-2)37(47)33-21-20-32(11-3)45(33)38(48)35-34(25(4)5)46-36(28-12-16-30(41)17-13-28)40(8,43-39(46)49-35)29-14-18-31(42)19-15-29/h12-19,25-27,32-33,36H,9-11,20-24H2,1-8H3/t26?,27-,32+,33-,36+,40-/m0/s1.
What are the key properties of (2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N-[(2S)-2,4-dimethylhexyl]-5-ethyl-N-propylpyrrolidine-2-carboxamide?
(2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N-[(2S)-2,4-dimethylhexyl]-5-ethyl-N-propylpyrrolidine-2-carboxamide has a molecular weight of 725.87 g/mol, XLogP of 10.32, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R)-1-[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-N-[(2S)-2,4-dimethylhexyl]-5-ethyl-N-propylpyrrolidine-2-carboxamide is sourced from PubChem (CID 143692145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).