2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-5-[[2-[(2S,4R)-4-amino-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-N-[(2R)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide

C48H61ClN20O6S2 — CID 155660417

About 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-5-[[2-[(2S,4R)-4-amino-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-N-[(2R)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide

2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-5-[[2-[(2S,4R)-4-amino-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-N-[(2R)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 155660417) has the molecular formula C48H61ClN20O6S2 and a molecular weight of 1113.74 g/mol. Its IUPAC name is 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-5-[[2-[(2S,4R)-4-amino-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-N-[(2R)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-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-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-5-[[2-[(2S,4R)-4-amino-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-N-[(2R)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 155660417
• Molecular Formula: C48H61ClN20O6S2
• Molecular Weight: 1113.74 g/mol
• Exact Mass: 1112.42
• IUPAC Name: 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-5-[[2-[(2S,4R)-4-amino-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-N-[(2R)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-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)N(C(=O)c1nc([C@@H]2C[C@@H](N)CN2C(=O)c2cn3cc(Cl)ccc3n2)sc1NC(=O)c1csc([C@@H]2C[C@@H](N)CN2C(=O)c2cn3ccccc3n2)n1)[C@@H](CCCCN=C(N)N)C(=O)NC
• InChI: InChI=1S/C48H61ClN20O6S2/c1-56-39(71)31(9-3-6-14-58-47(52)53)69(32(40(72)57-2)10-4-7-15-59-48(54)55)46(75)37-43(77-42(63-37)34-18-27(51)21-68(34)45(74)29-23-66-19-25(49)12-13-36(66)61-29)64-38(70)30-24-76-41(62-30)33-17-26(50)20-67(33)44(73)28-22-65-16-8-5-11-35(65)60-28/h5,8,11-13,16,19,22-24,26-27,31-34H,3-4,6-7,9-10,14-15,17-18,20-21,50-51H2,1-2H3,(H,56,71)(H,57,72)(H,64,70)(H4,52,53,58)(H4,54,55,59)/t26-,27-,31-,32+,33+,34+/m1/s1
• InChIKey: FWFRVUQFXBDARX-WXBBUJATSA-N
• XLogP: 1.19
• TPSA: 389.45 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 18
• Rotatable Bonds: 21
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1113.74
LogP ≤ 5	1.19
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	18

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-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-5-[[2-[(2S,4R)-4-amino-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-N-[(2R)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-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-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-5-[[2-[(2S,4R)-4-amino-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-N-[(2R)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide (CID 155660417) is 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-5-[[2-[(2S,4R)-4-amino-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-N-[(2R)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-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-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-5-[[2-[(2S,4R)-4-amino-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-N-[(2R)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-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-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-5-[[2-[(2S,4R)-4-amino-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-N-[(2R)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-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)N(C(=O)c1nc([C@@H]2C[C@@H](N)CN2C(=O)c2cn3cc(Cl)ccc3n2)sc1NC(=O)c1csc([C@@H]2C[C@@H](N)CN2C(=O)c2cn3ccccc3n2)n1)[C@@H](CCCCN=C(N)N)C(=O)NC.

What is the InChIKey of 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-5-[[2-[(2S,4R)-4-amino-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-N-[(2R)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is FWFRVUQFXBDARX-WXBBUJATSA-N. The full InChI is InChI=1S/C48H61ClN20O6S2/c1-56-39(71)31(9-3-6-14-58-47(52)53)69(32(40(72)57-2)10-4-7-15-59-48(54)55)46(75)37-43(77-42(63-37)34-18-27(51)21-68(34)45(74)29-23-66-19-25(49)12-13-36(66)61-29)64-38(70)30-24-76-41(62-30)33-17-26(50)20-67(33)44(73)28-22-65-16-8-5-11-35(65)60-28/h5,8,11-13,16,19,22-24,26-27,31-34H,3-4,6-7,9-10,14-15,17-18,20-21,50-51H2,1-2H3,(H,56,71)(H,57,72)(H,64,70)(H4,52,53,58)(H4,54,55,59)/t26-,27-,31-,32+,33+,34+/m1/s1.

What are the key properties of 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-5-[[2-[(2S,4R)-4-amino-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-N-[(2R)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide?

2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-5-[[2-[(2S,4R)-4-amino-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-N-[(2R)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 1113.74 g/mol, XLogP of 1.19, 21 rotatable bonds, 9 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2S,4R)-4-amino-1-(6-chloroimidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-5-[[2-[(2S,4R)-4-amino-1-(imidazo[1,2-a]pyridine-2-carbonyl)pyrrolidin-2-yl]-1,3-thiazole-4-carbonyl]amino]-N-[(2R)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-N-[(2S)-6-(diaminomethylideneamino)-1-(methylamino)-1-oxohexan-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 155660417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).