2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-aminoethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylic acid;hydrochloride

C26H31ClN8O5S4 — CID 16720233

About 2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-aminoethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylic acid;hydrochloride

2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-aminoethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylic acid;hydrochloride (PubChem CID 16720233) has the molecular formula C26H31ClN8O5S4 and a molecular weight of 699.31 g/mol. Its IUPAC name is 2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-aminoethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylic acid;hydrochloride.

Molecular Properties

• Compound Name: 2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-aminoethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylic acid;hydrochloride
• PubChem CID: 16720233
• Molecular Formula: C26H31ClN8O5S4
• Molecular Weight: 699.31 g/mol
• Exact Mass: 698.10
• IUPAC Name: 2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-aminoethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylic acid;hydrochloride
• SMILES: CC(C)[C@H](NC(=O)c1csc([C@H](C)NC(=O)c2csc([C@H](C)NC(=O)c3csc([C@H](C)N)n3)n2)n1)c1nc(C(=O)O)cs1.Cl
• InChI: InChI=1S/C26H30N8O5S4.ClH/c1-10(2)18(25-33-17(9-43-25)26(38)39)34-21(37)16-8-42-24(32-16)13(5)29-20(36)15-7-41-23(31-15)12(4)28-19(35)14-6-40-22(30-14)11(3)27;/h6-13,18H,27H2,1-5H3,(H,28,35)(H,29,36)(H,34,37)(H,38,39);1H/t11-,12-,13-,18-;/m0./s1
• InChIKey: GRNCSYJKIAZXFJ-URZJWRBXSA-N
• XLogP: 4.76
• TPSA: 202.18 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	699.31
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-aminoethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylic acid;hydrochloride?

The IUPAC name of 2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-aminoethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylic acid;hydrochloride (CID 16720233) is 2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-aminoethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylic acid;hydrochloride.

What is the SMILES notation for 2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-aminoethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylic acid;hydrochloride?

The canonical SMILES for 2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-aminoethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylic acid;hydrochloride is CC(C)[C@H](NC(=O)c1csc([C@H](C)NC(=O)c2csc([C@H](C)NC(=O)c3csc([C@H](C)N)n3)n2)n1)c1nc(C(=O)O)cs1.Cl.

What is the InChIKey of 2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-aminoethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylic acid;hydrochloride?

The InChIKey is GRNCSYJKIAZXFJ-URZJWRBXSA-N. The full InChI is InChI=1S/C26H30N8O5S4.ClH/c1-10(2)18(25-33-17(9-43-25)26(38)39)34-21(37)16-8-42-24(32-16)13(5)29-20(36)15-7-41-23(31-15)12(4)28-19(35)14-6-40-22(30-14)11(3)27;/h6-13,18H,27H2,1-5H3,(H,28,35)(H,29,36)(H,34,37)(H,38,39);1H/t11-,12-,13-,18-;/m0./s1.

What are the key properties of 2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-aminoethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylic acid;hydrochloride?

2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-aminoethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylic acid;hydrochloride has a molecular weight of 699.31 g/mol, XLogP of 4.76, 12 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-[[2-[(1S)-1-aminoethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]ethyl]-1,3-thiazole-4-carbonyl]amino]-2-methylpropyl]-1,3-thiazole-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 16720233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).