(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

C33H39Cl2N5O3S — CID 58007213

About (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

(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 (PubChem CID 58007213) has the molecular formula C33H39Cl2N5O3S and a molecular weight of 656.68 g/mol. Its IUPAC name is (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.

Molecular Properties

• Compound Name: (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
• PubChem CID: 58007213
• Molecular Formula: C33H39Cl2N5O3S
• Molecular Weight: 656.68 g/mol
• Exact Mass: 655.22
• IUPAC Name: (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
• SMILES: CC(=O)N(C)CCN(C)C(=O)[C@@H]1CCCN1C(=O)C1=C(C(C)C)N2C(=N[C@@](C)(c3ccc(Cl)cc3)[C@H]2c2ccc(Cl)cc2)S1
• InChI: InChI=1S/C33H39Cl2N5O3S/c1-20(2)27-28(31(43)39-17-7-8-26(39)30(42)38(6)19-18-37(5)21(3)41)44-32-36-33(4,23-11-15-25(35)16-12-23)29(40(27)32)22-9-13-24(34)14-10-22/h9-16,20,26,29H,7-8,17-19H2,1-6H3/t26-,29+,33-/m0/s1
• InChIKey: PZCSACINGKCUAM-NEUJRDPRSA-N
• XLogP: 6.16
• TPSA: 76.53 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.68
LogP ≤ 5	6.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (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?

The IUPAC name of (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) is (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.

What is the SMILES notation for (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?

The canonical SMILES for (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 is CC(=O)N(C)CCN(C)C(=O)[C@@H]1CCCN1C(=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)-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?

The InChIKey is PZCSACINGKCUAM-NEUJRDPRSA-N. The full InChI is InChI=1S/C33H39Cl2N5O3S/c1-20(2)27-28(31(43)39-17-7-8-26(39)30(42)38(6)19-18-37(5)21(3)41)44-32-36-33(4,23-11-15-25(35)16-12-23)29(40(27)32)22-9-13-24(34)14-10-22/h9-16,20,26,29H,7-8,17-19H2,1-6H3/t26-,29+,33-/m0/s1.

What are the key properties of (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?

(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 has a molecular weight of 656.68 g/mol, XLogP of 6.16, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (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 is sourced from PubChem (CID 58007213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).