2-[(1S)-2-methyl-1-[[5-methyl-2-[(1S)-3-(methylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylic acid

C22H31N5O6S2 — CID 24897998

About 2-[(1S)-2-methyl-1-[[5-methyl-2-[(1S)-3-(methylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylic acid

2-[(1S)-2-methyl-1-[[5-methyl-2-[(1S)-3-(methylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 24897998) has the molecular formula C22H31N5O6S2 and a molecular weight of 525.65 g/mol. Its IUPAC name is 2-[(1S)-2-methyl-1-[[5-methyl-2-[(1S)-3-(methylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[(1S)-2-methyl-1-[[5-methyl-2-[(1S)-3-(methylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylic acid
• PubChem CID: 24897998
• Molecular Formula: C22H31N5O6S2
• Molecular Weight: 525.65 g/mol
• Exact Mass: 525.17
• IUPAC Name: 2-[(1S)-2-methyl-1-[[5-methyl-2-[(1S)-3-(methylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylic acid
• SMILES: CNC(=O)C[C@H](NC(=O)OC(C)(C)C)c1nc(C(=O)N[C@H](c2nc(C(=O)O)cs2)C(C)C)c(C)s1
• InChI: InChI=1S/C22H31N5O6S2/c1-10(2)15(19-24-13(9-34-19)20(30)31)26-17(29)16-11(3)35-18(27-16)12(8-14(28)23-7)25-21(32)33-22(4,5)6/h9-10,12,15H,8H2,1-7H3,(H,23,28)(H,25,32)(H,26,29)(H,30,31)/t12-,15-/m0/s1
• InChIKey: FKYYNERAGCYYCS-WFASDCNBSA-N
• XLogP: 3.44
• TPSA: 159.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	525.65
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-2-methyl-1-[[5-methyl-2-[(1S)-3-(methylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylic acid?

The IUPAC name of 2-[(1S)-2-methyl-1-[[5-methyl-2-[(1S)-3-(methylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylic acid (CID 24897998) is 2-[(1S)-2-methyl-1-[[5-methyl-2-[(1S)-3-(methylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylic acid.

What is the SMILES notation for 2-[(1S)-2-methyl-1-[[5-methyl-2-[(1S)-3-(methylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylic acid?

The canonical SMILES for 2-[(1S)-2-methyl-1-[[5-methyl-2-[(1S)-3-(methylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylic acid is CNC(=O)C[C@H](NC(=O)OC(C)(C)C)c1nc(C(=O)N[C@H](c2nc(C(=O)O)cs2)C(C)C)c(C)s1.

What is the InChIKey of 2-[(1S)-2-methyl-1-[[5-methyl-2-[(1S)-3-(methylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylic acid?

The InChIKey is FKYYNERAGCYYCS-WFASDCNBSA-N. The full InChI is InChI=1S/C22H31N5O6S2/c1-10(2)15(19-24-13(9-34-19)20(30)31)26-17(29)16-11(3)35-18(27-16)12(8-14(28)23-7)25-21(32)33-22(4,5)6/h9-10,12,15H,8H2,1-7H3,(H,23,28)(H,25,32)(H,26,29)(H,30,31)/t12-,15-/m0/s1.

What are the key properties of 2-[(1S)-2-methyl-1-[[5-methyl-2-[(1S)-3-(methylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylic acid?

2-[(1S)-2-methyl-1-[[5-methyl-2-[(1S)-3-(methylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 525.65 g/mol, XLogP of 3.44, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-2-methyl-1-[[5-methyl-2-[(1S)-3-(methylamino)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]-1,3-thiazole-4-carbonyl]amino]propyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 24897998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).