(3S)-3-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]pyrrolidine-1-carboxylic acid

C29H32Cl2N4O3S — CID 68807243

About (3S)-3-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]pyrrolidine-1-carboxylic acid

(3S)-3-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]pyrrolidine-1-carboxylic acid (PubChem CID 68807243) has the molecular formula C29H32Cl2N4O3S and a molecular weight of 587.57 g/mol. Its IUPAC name is (3S)-3-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]pyrrolidine-1-carboxylic acid.

Molecular Properties

• Compound Name: (3S)-3-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]pyrrolidine-1-carboxylic acid
• PubChem CID: 68807243
• Molecular Formula: C29H32Cl2N4O3S
• Molecular Weight: 587.57 g/mol
• Exact Mass: 586.16
• IUPAC Name: (3S)-3-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]pyrrolidine-1-carboxylic acid
• SMILES: CCN(C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)S1)[C@H]1CCN(C(=O)O)C1
• InChI: InChI=1S/C29H32Cl2N4O3S/c1-5-34(22-14-15-33(16-22)28(37)38)26(36)24-23(17(2)3)35-25(18-6-10-20(30)11-7-18)29(4,32-27(35)39-24)19-8-12-21(31)13-9-19/h6-13,17,22,25H,5,14-16H2,1-4H3,(H,37,38)/t22-,25+,29-/m0/s1
• InChIKey: GPNVRVSFNJYYCA-HQQGYVGFSA-N
• XLogP: 6.84
• TPSA: 76.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.57
LogP ≤ 5	6.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]pyrrolidine-1-carboxylic acid?

The IUPAC name of (3S)-3-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]pyrrolidine-1-carboxylic acid (CID 68807243) is (3S)-3-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]pyrrolidine-1-carboxylic acid.

What is the SMILES notation for (3S)-3-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]pyrrolidine-1-carboxylic acid?

The canonical SMILES for (3S)-3-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]pyrrolidine-1-carboxylic acid is CCN(C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)S1)[C@H]1CCN(C(=O)O)C1.

What is the InChIKey of (3S)-3-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]pyrrolidine-1-carboxylic acid?

The InChIKey is GPNVRVSFNJYYCA-HQQGYVGFSA-N. The full InChI is InChI=1S/C29H32Cl2N4O3S/c1-5-34(22-14-15-33(16-22)28(37)38)26(36)24-23(17(2)3)35-25(18-6-10-20(30)11-7-18)29(4,32-27(35)39-24)19-8-12-21(31)13-9-19/h6-13,17,22,25H,5,14-16H2,1-4H3,(H,37,38)/t22-,25+,29-/m0/s1.

What are the key properties of (3S)-3-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]pyrrolidine-1-carboxylic acid?

(3S)-3-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]pyrrolidine-1-carboxylic acid has a molecular weight of 587.57 g/mol, XLogP of 6.84, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-3-[[(5R,6S)-5,6-bis(4-chlorophenyl)-6-methyl-3-propan-2-yl-5H-imidazo[2,1-b][1,3]thiazole-2-carbonyl]-ethylamino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 68807243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).