(2S)-2-[[2-[[2-[[2-[[[(2S)-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]propanoyl]amino]methyl]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]acetyl]amino]propanoic acid

C22H33N9O9S — CID 11563389

About (2S)-2-[[2-[[2-[[2-[[[(2S)-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]propanoyl]amino]methyl]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]acetyl]amino]propanoic acid

(2S)-2-[[2-[[2-[[2-[[[(2S)-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]propanoyl]amino]methyl]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]acetyl]amino]propanoic acid (PubChem CID 11563389) has the molecular formula C22H33N9O9S and a molecular weight of 599.63 g/mol. Its IUPAC name is (2S)-2-[[2-[[2-[[2-[[[(2S)-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]propanoyl]amino]methyl]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[2-[[2-[[2-[[[(2S)-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]propanoyl]amino]methyl]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]acetyl]amino]propanoic acid
• PubChem CID: 11563389
• Molecular Formula: C22H33N9O9S
• Molecular Weight: 599.63 g/mol
• Exact Mass: 599.21
• IUPAC Name: (2S)-2-[[2-[[2-[[2-[[[(2S)-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]propanoyl]amino]methyl]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]acetyl]amino]propanoic acid
• SMILES: C[C@H](NC(=O)CNC(=O)CNC(=O)c1csc(CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](N)CCC(N)=O)n1)C(=O)O
• InChI: InChI=1S/C22H33N9O9S/c1-10(29-17(35)7-26-20(37)12(23)3-4-14(24)32)19(36)28-8-18-31-13(9-41-18)21(38)27-5-15(33)25-6-16(34)30-11(2)22(39)40/h9-12H,3-8,23H2,1-2H3,(H2,24,32)(H,25,33)(H,26,37)(H,27,38)(H,28,36)(H,29,35)(H,30,34)(H,39,40)/t10-,11-,12-/m0/s1
• InChIKey: NJYIYAUBHAHRSL-SRVKXCTJSA-N
• XLogP: -4.59
• TPSA: 293.90 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 17
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	599.63
LogP ≤ 5	-4.59
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[[2-[[2-[[[(2S)-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]propanoyl]amino]methyl]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]acetyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[2-[[2-[[2-[[[(2S)-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]propanoyl]amino]methyl]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]acetyl]amino]propanoic acid (CID 11563389) is (2S)-2-[[2-[[2-[[2-[[[(2S)-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]propanoyl]amino]methyl]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]acetyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[2-[[2-[[2-[[[(2S)-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]propanoyl]amino]methyl]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]acetyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[2-[[2-[[2-[[[(2S)-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]propanoyl]amino]methyl]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]acetyl]amino]propanoic acid is C[C@H](NC(=O)CNC(=O)CNC(=O)c1csc(CNC(=O)[C@H](C)NC(=O)CNC(=O)[C@@H](N)CCC(N)=O)n1)C(=O)O.

What is the InChIKey of (2S)-2-[[2-[[2-[[2-[[[(2S)-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]propanoyl]amino]methyl]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]acetyl]amino]propanoic acid?

The InChIKey is NJYIYAUBHAHRSL-SRVKXCTJSA-N. The full InChI is InChI=1S/C22H33N9O9S/c1-10(29-17(35)7-26-20(37)12(23)3-4-14(24)32)19(36)28-8-18-31-13(9-41-18)21(38)27-5-15(33)25-6-16(34)30-11(2)22(39)40/h9-12H,3-8,23H2,1-2H3,(H2,24,32)(H,25,33)(H,26,37)(H,27,38)(H,28,36)(H,29,35)(H,30,34)(H,39,40)/t10-,11-,12-/m0/s1.

What are the key properties of (2S)-2-[[2-[[2-[[2-[[[(2S)-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]propanoyl]amino]methyl]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]acetyl]amino]propanoic acid?

(2S)-2-[[2-[[2-[[2-[[[(2S)-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]propanoyl]amino]methyl]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]acetyl]amino]propanoic acid has a molecular weight of 599.63 g/mol, XLogP of -4.59, 17 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-[[2-[[2-[[[(2S)-2-[[2-[[(2S)-2,5-diamino-5-oxopentanoyl]amino]acetyl]amino]propanoyl]amino]methyl]-1,3-thiazole-4-carbonyl]amino]acetyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 11563389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).