(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

C17H27N7O6S2 — CID 134825025

About (2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid

(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (PubChem CID 134825025) has the molecular formula C17H27N7O6S2 and a molecular weight of 489.58 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• PubChem CID: 134825025
• Molecular Formula: C17H27N7O6S2
• Molecular Weight: 489.58 g/mol
• Exact Mass: 489.15
• IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid
• SMILES: C[C@H](NC(=O)CNC(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O
• InChI: InChI=1S/C17H27N7O6S2/c1-8(22-13(25)4-20-15(27)10(18)5-31)14(26)24-12(6-32)16(28)23-11(17(29)30)2-9-3-19-7-21-9/h3,7-8,10-12,31-32H,2,4-6,18H2,1H3,(H,19,21)(H,20,27)(H,22,25)(H,23,28)(H,24,26)(H,29,30)/t8-,10-,11-,12-/m0/s1
• InChIKey: WXKWZWQCICOEIY-VGDYDELISA-N
• XLogP: -3.19
• TPSA: 208.40 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.58
LogP ≤ 5	-3.19
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid (CID 134825025) is (2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is C[C@H](NC(=O)CNC(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

The InChIKey is WXKWZWQCICOEIY-VGDYDELISA-N. The full InChI is InChI=1S/C17H27N7O6S2/c1-8(22-13(25)4-20-15(27)10(18)5-31)14(26)24-12(6-32)16(28)23-11(17(29)30)2-9-3-19-7-21-9/h3,7-8,10-12,31-32H,2,4-6,18H2,1H3,(H,19,21)(H,20,27)(H,22,25)(H,23,28)(H,24,26)(H,29,30)/t8-,10-,11-,12-/m0/s1.

What are the key properties of (2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid?

(2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid has a molecular weight of 489.58 g/mol, XLogP of -3.19, 13 rotatable bonds, 9 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[[(2S)-2-[[2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]acetyl]amino]propanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(1H-imidazol-5-yl)propanoic acid is sourced from PubChem (CID 134825025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).