tert-butyl (2S)-2-[[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-propan-2-ylamino]methyl]azetidine-1-carboxylate

C34H42Cl2N4O3S — CID 58006889

IUPACtert-butyl (2S)-2-[[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-propan-2-ylamino]methyl]azetidine-1-carboxylate
SMILESCC(C)C1=C(C(=O)N(C[C@@H]2CCN2C(=O)OC(C)(C)C)C(C)C)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
InChIInChI=1S/C34H42Cl2N4O3S/c1-20(2)27-28(30(41)39(21(3)4)19-26-17-18-38(26)32(42)43-33(5,6)7)44-31-37-34(8,23-11-15-25(36)16-12-23)29(40(27)31)22-9-13-24(35)14-10-22/h9-16,20-21,26,29H,17-19H2,1-8H3/t26-,29+,34-/m0/s1
InChIKeySXXZPRIJJQMNQD-SSADEFIASA-N
MW657.71 g/mol
LogP8.48
Rot. Bonds7

About tert-butyl (2S)-2-[[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-propan-2-ylamino]methyl]azetidine-1-carboxylate

tert-butyl (2S)-2-[[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-propan-2-ylamino]methyl]azetidine-1-carboxylate (PubChem CID 58006889) has the molecular formula C34H42Cl2N4O3S and a molecular weight of 657.71 g/mol. Its IUPAC name is tert-butyl (2S)-2-[[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-propan-2-ylamino]methyl]azetidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-propan-2-ylamino]methyl]azetidine-1-carboxylate
PubChem CID58006889
Molecular FormulaC34H42Cl2N4O3S
Molecular Weight657.71 g/mol
Exact Mass656.24
IUPAC Nametert-butyl (2S)-2-[[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-propan-2-ylamino]methyl]azetidine-1-carboxylate
SMILESCC(C)C1=C(C(=O)N(C[C@@H]2CCN2C(=O)OC(C)(C)C)C(C)C)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21
InChIInChI=1S/C34H42Cl2N4O3S/c1-20(2)27-28(30(41)39(21(3)4)19-26-17-18-38(26)32(42)43-33(5,6)7)44-31-37-34(8,23-11-15-25(36)16-12-23)29(40(27)31)22-9-13-24(35)14-10-22/h9-16,20-21,26,29H,17-19H2,1-8H3/t26-,29+,34-/m0/s1
InChIKeySXXZPRIJJQMNQD-SSADEFIASA-N
XLogP8.48
TPSA65.45 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500657.71
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-[[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-propan-2-ylamino]methyl]azetidine-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-propan-2-ylamino]methyl]azetidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-propan-2-ylamino]methyl]azetidine-1-carboxylate (CID 58006889) is tert-butyl (2S)-2-[[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-propan-2-ylamino]methyl]azetidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-propan-2-ylamino]methyl]azetidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-propan-2-ylamino]methyl]azetidine-1-carboxylate is CC(C)C1=C(C(=O)N(C[C@@H]2CCN2C(=O)OC(C)(C)C)C(C)C)SC2=N[C@@](C)(c3ccc(Cl)cc3)[C@@H](c3ccc(Cl)cc3)N21.
What is the InChIKey of tert-butyl (2S)-2-[[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-propan-2-ylamino]methyl]azetidine-1-carboxylate?
The InChIKey is SXXZPRIJJQMNQD-SSADEFIASA-N. The full InChI is InChI=1S/C34H42Cl2N4O3S/c1-20(2)27-28(30(41)39(21(3)4)19-26-17-18-38(26)32(42)43-33(5,6)7)44-31-37-34(8,23-11-15-25(36)16-12-23)29(40(27)31)22-9-13-24(35)14-10-22/h9-16,20-21,26,29H,17-19H2,1-8H3/t26-,29+,34-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-propan-2-ylamino]methyl]azetidine-1-carboxylate?
tert-butyl (2S)-2-[[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-propan-2-ylamino]methyl]azetidine-1-carboxylate has a molecular weight of 657.71 g/mol, XLogP of 8.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-propan-2-ylamino]methyl]azetidine-1-carboxylate is sourced from PubChem (CID 58006889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).