[(2S)-1-[(2S)-2-[5-[6-[[(2S)-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]imidazo[2,1-b][1,3]thiazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

C29H39N9O7S — CID 70812785

About [(2S)-1-[(2S)-2-[5-[6-[[(2S)-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]imidazo[2,1-b][1,3]thiazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid

[(2S)-1-[(2S)-2-[5-[6-[[(2S)-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]imidazo[2,1-b][1,3]thiazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (PubChem CID 70812785) has the molecular formula C29H39N9O7S and a molecular weight of 657.75 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-[5-[6-[[(2S)-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]imidazo[2,1-b][1,3]thiazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[(2S)-2-[5-[6-[[(2S)-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]imidazo[2,1-b][1,3]thiazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• PubChem CID: 70812785
• Molecular Formula: C29H39N9O7S
• Molecular Weight: 657.75 g/mol
• Exact Mass: 657.27
• IUPAC Name: [(2S)-1-[(2S)-2-[5-[6-[[(2S)-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]imidazo[2,1-b][1,3]thiazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid
• SMILES: CC(C)[C@H](NC(=O)O)C(=O)N1CCC[C@H]1C(=O)Nc1cn2cc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)O)C(C)C)[nH]3)sc2n1
• InChI: InChI=1S/C29H39N9O7S/c1-14(2)21(34-28(42)43)25(40)37-9-5-7-17(37)23-30-11-16(31-23)19-12-36-13-20(33-27(36)46-19)32-24(39)18-8-6-10-38(18)26(41)22(15(3)4)35-29(44)45/h11-15,17-18,21-22,34-35H,5-10H2,1-4H3,(H,30,31)(H,32,39)(H,42,43)(H,44,45)/t17-,18-,21-,22-/m0/s1
• InChIKey: FTRZWCULPZOILN-GPHNJDIKSA-N
• XLogP: 2.96
• TPSA: 214.36 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.75
LogP ≤ 5	2.96
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-[5-[6-[[(2S)-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]imidazo[2,1-b][1,3]thiazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[(2S)-2-[5-[6-[[(2S)-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]imidazo[2,1-b][1,3]thiazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid (CID 70812785) is [(2S)-1-[(2S)-2-[5-[6-[[(2S)-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]imidazo[2,1-b][1,3]thiazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[(2S)-2-[5-[6-[[(2S)-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]imidazo[2,1-b][1,3]thiazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[(2S)-2-[5-[6-[[(2S)-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]imidazo[2,1-b][1,3]thiazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is CC(C)[C@H](NC(=O)O)C(=O)N1CCC[C@H]1C(=O)Nc1cn2cc(-c3cnc([C@@H]4CCCN4C(=O)[C@@H](NC(=O)O)C(C)C)[nH]3)sc2n1.

What is the InChIKey of [(2S)-1-[(2S)-2-[5-[6-[[(2S)-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]imidazo[2,1-b][1,3]thiazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

The InChIKey is FTRZWCULPZOILN-GPHNJDIKSA-N. The full InChI is InChI=1S/C29H39N9O7S/c1-14(2)21(34-28(42)43)25(40)37-9-5-7-17(37)23-30-11-16(31-23)19-12-36-13-20(33-27(36)46-19)32-24(39)18-8-6-10-38(18)26(41)22(15(3)4)35-29(44)45/h11-15,17-18,21-22,34-35H,5-10H2,1-4H3,(H,30,31)(H,32,39)(H,42,43)(H,44,45)/t17-,18-,21-,22-/m0/s1.

What are the key properties of [(2S)-1-[(2S)-2-[5-[6-[[(2S)-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]imidazo[2,1-b][1,3]thiazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid?

[(2S)-1-[(2S)-2-[5-[6-[[(2S)-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]imidazo[2,1-b][1,3]thiazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid has a molecular weight of 657.75 g/mol, XLogP of 2.96, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[(2S)-2-[5-[6-[[(2S)-1-[(2S)-2-(carboxyamino)-3-methylbutanoyl]pyrrolidine-2-carbonyl]amino]imidazo[2,1-b][1,3]thiazol-2-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamic acid is sourced from PubChem (CID 70812785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).