(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid

C21H36N8O12 — CID 56960444

About (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid (PubChem CID 56960444) has the molecular formula C21H36N8O12 and a molecular weight of 592.56 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid
• PubChem CID: 56960444
• Molecular Formula: C21H36N8O12
• Molecular Weight: 592.56 g/mol
• Exact Mass: 592.25
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid
• SMILES: C[C@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)O
• InChI: InChI=1S/C21H36N8O12/c1-9(18(37)29-12(8-31)21(40)41)27-19(38)11(7-30)28-16(36)6-25-14(34)4-23-13(33)3-24-15(35)5-26-20(39)17(22)10(2)32/h9-12,17,30-32H,3-8,22H2,1-2H3,(H,23,33)(H,24,35)(H,25,34)(H,26,39)(H,27,38)(H,28,36)(H,29,37)(H,40,41)/t9-,10+,11-,12-,17-/m0/s1
• InChIKey: YQWBABIOPRPBMQ-YJYSEFNYSA-N
• XLogP: -8.30
• TPSA: 327.71 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	592.56
LogP ≤ 5	-8.30
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid (CID 56960444) is (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid is C[C@H](NC(=O)[C@H](CO)NC(=O)CNC(=O)CNC(=O)CNC(=O)CNC(=O)[C@@H](N)[C@@H](C)O)C(=O)N[C@@H](CO)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid?

The InChIKey is YQWBABIOPRPBMQ-YJYSEFNYSA-N. The full InChI is InChI=1S/C21H36N8O12/c1-9(18(37)29-12(8-31)21(40)41)27-19(38)11(7-30)28-16(36)6-25-14(34)4-23-13(33)3-24-15(35)5-26-20(39)17(22)10(2)32/h9-12,17,30-32H,3-8,22H2,1-2H3,(H,23,33)(H,24,35)(H,25,34)(H,26,39)(H,27,38)(H,28,36)(H,29,37)(H,40,41)/t9-,10+,11-,12-,17-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid has a molecular weight of 592.56 g/mol, XLogP of -8.30, 18 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[2-[[2-[[2-[[(2S,3R)-2-amino-3-hydroxybutanoyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]acetyl]amino]-3-hydroxypropanoyl]amino]propanoyl]amino]-3-hydroxypropanoic acid is sourced from PubChem (CID 56960444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).