(2S)-2-[[(2R)-2-[[(2S)-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]butanediamide

C16H26N8O6S — CID 87814303

About (2S)-2-[[(2R)-2-[[(2S)-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]butanediamide

(2S)-2-[[(2R)-2-[[(2S)-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]butanediamide (PubChem CID 87814303) has the molecular formula C16H26N8O6S and a molecular weight of 458.50 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S)-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]butanediamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]butanediamide
• PubChem CID: 87814303
• Molecular Formula: C16H26N8O6S
• Molecular Weight: 458.50 g/mol
• Exact Mass: 458.17
• IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]butanediamide
• SMILES: NC(=O)C[C@H](NC(=O)[C@H](CS)NC(=O)[C@H](CO)NC(=O)C(N)Cc1cnc[nH]1)C(N)=O
• InChI: InChI=1S/C16H26N8O6S/c17-8(1-7-3-20-6-21-7)14(28)23-10(4-25)15(29)24-11(5-31)16(30)22-9(13(19)27)2-12(18)26/h3,6,8-11,25,31H,1-2,4-5,17H2,(H2,18,26)(H2,19,27)(H,20,21)(H,22,30)(H,23,28)(H,24,29)/t8?,9-,10-,11-/m0/s1
• InChIKey: KXDKLMYCYPTEHU-KQFSYOIOSA-N
• XLogP: -4.98
• TPSA: 248.41 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.50
LogP ≤ 5	-4.98
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-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]butanediamide?

The IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]butanediamide (CID 87814303) is (2S)-2-[[(2R)-2-[[(2S)-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]butanediamide.

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

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

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

The InChIKey is KXDKLMYCYPTEHU-KQFSYOIOSA-N. The full InChI is InChI=1S/C16H26N8O6S/c17-8(1-7-3-20-6-21-7)14(28)23-10(4-25)15(29)24-11(5-31)16(30)22-9(13(19)27)2-12(18)26/h3,6,8-11,25,31H,1-2,4-5,17H2,(H2,18,26)(H2,19,27)(H,20,21)(H,22,30)(H,23,28)(H,24,29)/t8?,9-,10-,11-/m0/s1.

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

(2S)-2-[[(2R)-2-[[(2S)-2-[[2-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]butanediamide has a molecular weight of 458.50 g/mol, XLogP of -4.98, 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-amino-3-(1H-imidazol-5-yl)propanoyl]amino]-3-hydroxypropanoyl]amino]-3-sulfanylpropanoyl]amino]butanediamide is sourced from PubChem (CID 87814303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).