S-[(2S)-2-amino-3-[1-(2-aminopropanoyl)imidazol-4-yl]propanoyl]sulfanyl (2S)-2-amino-3-[1-(2-aminopropanoyl)imidazol-4-yl]propanethioate;(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

C28H43N11O10S3 — CID 87745028

About S-[(2S)-2-amino-3-[1-(2-aminopropanoyl)imidazol-4-yl]propanoyl]sulfanyl (2S)-2-amino-3-[1-(2-aminopropanoyl)imidazol-4-yl]propanethioate;(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid

S-[(2S)-2-amino-3-[1-(2-aminopropanoyl)imidazol-4-yl]propanoyl]sulfanyl (2S)-2-amino-3-[1-(2-aminopropanoyl)imidazol-4-yl]propanethioate;(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 87745028) has the molecular formula C28H43N11O10S3 and a molecular weight of 789.92 g/mol. Its IUPAC name is S-[(2S)-2-amino-3-[1-(2-aminopropanoyl)imidazol-4-yl]propanoyl]sulfanyl (2S)-2-amino-3-[1-(2-aminopropanoyl)imidazol-4-yl]propanethioate;(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: S-[(2S)-2-amino-3-[1-(2-aminopropanoyl)imidazol-4-yl]propanoyl]sulfanyl (2S)-2-amino-3-[1-(2-aminopropanoyl)imidazol-4-yl]propanethioate;(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 87745028
• Molecular Formula: C28H43N11O10S3
• Molecular Weight: 789.92 g/mol
• Exact Mass: 789.24
• IUPAC Name: S-[(2S)-2-amino-3-[1-(2-aminopropanoyl)imidazol-4-yl]propanoyl]sulfanyl (2S)-2-amino-3-[1-(2-aminopropanoyl)imidazol-4-yl]propanethioate;(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid
• SMILES: CC(N)C(=O)n1cnc(C[C@H](N)C(=O)SSC(=O)[C@@H](N)Cc2cn(C(=O)C(C)N)cn2)c1.N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O
• InChI: InChI=1S/C18H26N8O4S2.C10H17N3O6S/c1-9(19)15(27)25-5-11(23-7-25)3-13(21)17(29)31-32-18(30)14(22)4-12-6-26(8-24-12)16(28)10(2)20;11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-10,13-14H,3-4,19-22H2,1-2H3;5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t9?,10?,13-,14-;5-,6-/m00/s1
• InChIKey: XLVXNIPFEGZCNL-PSPKLPQCSA-N
• XLogP: -3.28
• TPSA: 366.82 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 17
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	789.92
LogP ≤ 5	-3.28
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[(2S)-2-amino-3-[1-(2-aminopropanoyl)imidazol-4-yl]propanoyl]sulfanyl (2S)-2-amino-3-[1-(2-aminopropanoyl)imidazol-4-yl]propanethioate;(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of S-[(2S)-2-amino-3-[1-(2-aminopropanoyl)imidazol-4-yl]propanoyl]sulfanyl (2S)-2-amino-3-[1-(2-aminopropanoyl)imidazol-4-yl]propanethioate;(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid (CID 87745028) is S-[(2S)-2-amino-3-[1-(2-aminopropanoyl)imidazol-4-yl]propanoyl]sulfanyl (2S)-2-amino-3-[1-(2-aminopropanoyl)imidazol-4-yl]propanethioate;(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for S-[(2S)-2-amino-3-[1-(2-aminopropanoyl)imidazol-4-yl]propanoyl]sulfanyl (2S)-2-amino-3-[1-(2-aminopropanoyl)imidazol-4-yl]propanethioate;(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for S-[(2S)-2-amino-3-[1-(2-aminopropanoyl)imidazol-4-yl]propanoyl]sulfanyl (2S)-2-amino-3-[1-(2-aminopropanoyl)imidazol-4-yl]propanethioate;(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is CC(N)C(=O)n1cnc(C[C@H](N)C(=O)SSC(=O)[C@@H](N)Cc2cn(C(=O)C(C)N)cn2)c1.N[C@@H](CCC(=O)N[C@@H](CS)C(=O)NCC(=O)O)C(=O)O.

What is the InChIKey of S-[(2S)-2-amino-3-[1-(2-aminopropanoyl)imidazol-4-yl]propanoyl]sulfanyl (2S)-2-amino-3-[1-(2-aminopropanoyl)imidazol-4-yl]propanethioate;(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is XLVXNIPFEGZCNL-PSPKLPQCSA-N. The full InChI is InChI=1S/C18H26N8O4S2.C10H17N3O6S/c1-9(19)15(27)25-5-11(23-7-25)3-13(21)17(29)31-32-18(30)14(22)4-12-6-26(8-24-12)16(28)10(2)20;11-5(10(18)19)1-2-7(14)13-6(4-20)9(17)12-3-8(15)16/h5-10,13-14H,3-4,19-22H2,1-2H3;5-6,20H,1-4,11H2,(H,12,17)(H,13,14)(H,15,16)(H,18,19)/t9?,10?,13-,14-;5-,6-/m00/s1.

What are the key properties of S-[(2S)-2-amino-3-[1-(2-aminopropanoyl)imidazol-4-yl]propanoyl]sulfanyl (2S)-2-amino-3-[1-(2-aminopropanoyl)imidazol-4-yl]propanethioate;(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid?

S-[(2S)-2-amino-3-[1-(2-aminopropanoyl)imidazol-4-yl]propanoyl]sulfanyl (2S)-2-amino-3-[1-(2-aminopropanoyl)imidazol-4-yl]propanethioate;(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 789.92 g/mol, XLogP of -3.28, 17 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for S-[(2S)-2-amino-3-[1-(2-aminopropanoyl)imidazol-4-yl]propanoyl]sulfanyl (2S)-2-amino-3-[1-(2-aminopropanoyl)imidazol-4-yl]propanethioate;(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-sulfanylpropan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 87745028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).