2-[(2S,4R)-4-acetamido-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide

C26H33ClN10O4S — CID 137464924

About 2-[(2S,4R)-4-acetamido-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide

2-[(2S,4R)-4-acetamido-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 137464924) has the molecular formula C26H33ClN10O4S and a molecular weight of 617.14 g/mol. Its IUPAC name is 2-[(2S,4R)-4-acetamido-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(2S,4R)-4-acetamido-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 137464924
• Molecular Formula: C26H33ClN10O4S
• Molecular Weight: 617.14 g/mol
• Exact Mass: 616.21
• IUPAC Name: 2-[(2S,4R)-4-acetamido-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide
• SMILES: CNC(=O)[C@H](CCCCN=C(N)N)NC(=O)c1csc([C@@H]2C[C@@H](NC(C)=O)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1
• InChI: InChI=1S/C26H33ClN10O4S/c1-14(38)32-16-9-20(37(11-16)25(41)18-12-36-10-15(27)6-7-21(36)33-18)24-35-19(13-42-24)23(40)34-17(22(39)30-2)5-3-4-8-31-26(28)29/h6-7,10,12-13,16-17,20H,3-5,8-9,11H2,1-2H3,(H,30,39)(H,32,38)(H,34,40)(H4,28,29,31)/t16-,17+,20+/m1/s1
• InChIKey: ZMMPESRTVFDXKA-UWVAXJGDSA-N
• XLogP: 0.82
• TPSA: 202.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.14
LogP ≤ 5	0.82
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2S,4R)-4-acetamido-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[(2S,4R)-4-acetamido-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide (CID 137464924) is 2-[(2S,4R)-4-acetamido-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[(2S,4R)-4-acetamido-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[(2S,4R)-4-acetamido-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide is CNC(=O)[C@H](CCCCN=C(N)N)NC(=O)c1csc([C@@H]2C[C@@H](NC(C)=O)CN2C(=O)c2cn3cc(Cl)ccc3n2)n1.

What is the InChIKey of 2-[(2S,4R)-4-acetamido-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is ZMMPESRTVFDXKA-UWVAXJGDSA-N. The full InChI is InChI=1S/C26H33ClN10O4S/c1-14(38)32-16-9-20(37(11-16)25(41)18-12-36-10-15(27)6-7-21(36)33-18)24-35-19(13-42-24)23(40)34-17(22(39)30-2)5-3-4-8-31-26(28)29/h6-7,10,12-13,16-17,20H,3-5,8-9,11H2,1-2H3,(H,30,39)(H,32,38)(H,34,40)(H4,28,29,31)/t16-,17+,20+/m1/s1.

What are the key properties of 2-[(2S,4R)-4-acetamido-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide?

2-[(2S,4R)-4-acetamido-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 617.14 g/mol, XLogP of 0.82, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4R)-4-acetamido-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 137464924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).