(2S)-1-[(5R)-7-(3-chloro-5-methylphenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonyl-N-[2-(methylamino)-2-oxoethyl]pyrrolidine-2-carboxamide

C32H33ClN8O5S — CID 142892338

About (2S)-1-[(5R)-7-(3-chloro-5-methylphenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonyl-N-[2-(methylamino)-2-oxoethyl]pyrrolidine-2-carboxamide

(2S)-1-[(5R)-7-(3-chloro-5-methylphenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonyl-N-[2-(methylamino)-2-oxoethyl]pyrrolidine-2-carboxamide (PubChem CID 142892338) has the molecular formula C32H33ClN8O5S and a molecular weight of 677.19 g/mol. Its IUPAC name is (2S)-1-[(5R)-7-(3-chloro-5-methylphenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonyl-N-[2-(methylamino)-2-oxoethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-[(5R)-7-(3-chloro-5-methylphenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonyl-N-[2-(methylamino)-2-oxoethyl]pyrrolidine-2-carboxamide
• PubChem CID: 142892338
• Molecular Formula: C32H33ClN8O5S
• Molecular Weight: 677.19 g/mol
• Exact Mass: 676.20
• IUPAC Name: (2S)-1-[(5R)-7-(3-chloro-5-methylphenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonyl-N-[2-(methylamino)-2-oxoethyl]pyrrolidine-2-carboxamide
• SMILES: CNC(=O)CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1cnc2n1[C@](C)(Cc1ccc(-c3cncnc3)cc1)C(=O)N2c1cc(C)cc(Cl)c1
• InChI: InChI=1S/C32H33ClN8O5S/c1-20-11-24(33)13-25(12-20)40-30(44)32(2,14-21-6-8-22(9-7-21)23-15-35-19-36-16-23)41-28(18-38-31(40)41)47(45,46)39-10-4-5-26(39)29(43)37-17-27(42)34-3/h6-9,11-13,15-16,18-19,26H,4-5,10,14,17H2,1-3H3,(H,34,42)(H,37,43)/t26-,32+/m0/s1
• InChIKey: DXZKDCSTRNBGKY-XYFQYJLHSA-N
• XLogP: 2.95
• TPSA: 159.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.19
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(5R)-7-(3-chloro-5-methylphenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonyl-N-[2-(methylamino)-2-oxoethyl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-[(5R)-7-(3-chloro-5-methylphenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonyl-N-[2-(methylamino)-2-oxoethyl]pyrrolidine-2-carboxamide (CID 142892338) is (2S)-1-[(5R)-7-(3-chloro-5-methylphenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonyl-N-[2-(methylamino)-2-oxoethyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-[(5R)-7-(3-chloro-5-methylphenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonyl-N-[2-(methylamino)-2-oxoethyl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-[(5R)-7-(3-chloro-5-methylphenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonyl-N-[2-(methylamino)-2-oxoethyl]pyrrolidine-2-carboxamide is CNC(=O)CNC(=O)[C@@H]1CCCN1S(=O)(=O)c1cnc2n1[C@](C)(Cc1ccc(-c3cncnc3)cc1)C(=O)N2c1cc(C)cc(Cl)c1.

What is the InChIKey of (2S)-1-[(5R)-7-(3-chloro-5-methylphenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonyl-N-[2-(methylamino)-2-oxoethyl]pyrrolidine-2-carboxamide?

The InChIKey is DXZKDCSTRNBGKY-XYFQYJLHSA-N. The full InChI is InChI=1S/C32H33ClN8O5S/c1-20-11-24(33)13-25(12-20)40-30(44)32(2,14-21-6-8-22(9-7-21)23-15-35-19-36-16-23)41-28(18-38-31(40)41)47(45,46)39-10-4-5-26(39)29(43)37-17-27(42)34-3/h6-9,11-13,15-16,18-19,26H,4-5,10,14,17H2,1-3H3,(H,34,42)(H,37,43)/t26-,32+/m0/s1.

What are the key properties of (2S)-1-[(5R)-7-(3-chloro-5-methylphenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonyl-N-[2-(methylamino)-2-oxoethyl]pyrrolidine-2-carboxamide?

(2S)-1-[(5R)-7-(3-chloro-5-methylphenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonyl-N-[2-(methylamino)-2-oxoethyl]pyrrolidine-2-carboxamide has a molecular weight of 677.19 g/mol, XLogP of 2.95, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(5R)-7-(3-chloro-5-methylphenyl)-5-methyl-6-oxo-5-[(4-pyrimidin-5-ylphenyl)methyl]imidazo[1,2-a]imidazol-3-yl]sulfonyl-N-[2-(methylamino)-2-oxoethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 142892338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).