2-amino-6-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1-oxo-4-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid;2-[(2S)-2-amino-3-[[(2R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxopropyl]propanedioic acid

C25H42N6O14S4 — CID 87704487

About 2-amino-6-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1-oxo-4-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid;2-[(2S)-2-amino-3-[[(2R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxopropyl]propanedioic acid

2-amino-6-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1-oxo-4-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid;2-[(2S)-2-amino-3-[[(2R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxopropyl]propanedioic acid (PubChem CID 87704487) has the molecular formula C25H42N6O14S4 and a molecular weight of 778.91 g/mol. Its IUPAC name is 2-amino-6-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1-oxo-4-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid;2-[(2S)-2-amino-3-[[(2R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxopropyl]propanedioic acid.

Molecular Properties

• Compound Name: 2-amino-6-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1-oxo-4-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid;2-[(2S)-2-amino-3-[[(2R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxopropyl]propanedioic acid
• PubChem CID: 87704487
• Molecular Formula: C25H42N6O14S4
• Molecular Weight: 778.91 g/mol
• Exact Mass: 778.16
• IUPAC Name: 2-amino-6-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1-oxo-4-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid;2-[(2S)-2-amino-3-[[(2R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxopropyl]propanedioic acid
• SMILES: NC(CCCC(=O)N[C@@H](CCS)C(=O)N[C@H](CS)C(=O)O)C(=O)O.N[C@@H](CC(C(=O)O)C(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O
• InChI: InChI=1S/C13H23N3O6S2.C12H19N3O8S2/c14-7(12(19)20)2-1-3-10(17)15-8(4-5-23)11(18)16-9(6-24)13(21)22;13-5(1-4(10(18)19)11(20)21)8(16)14-6(2-24)9(17)15-7(3-25)12(22)23/h7-9,23-24H,1-6,14H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22);4-7,24-25H,1-3,13H2,(H,14,16)(H,15,17)(H,18,19)(H,20,21)(H,22,23)/t7?,8-,9+;5-,6-,7-/m00/s1
• InChIKey: XOYBSUUTCNBHJJ-JLSQVFEKSA-N
• XLogP: -3.72
• TPSA: 354.94 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 15
• Rotatable Bonds: 23
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	778.91
LogP ≤ 5	-3.72
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-amino-6-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1-oxo-4-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid;2-[(2S)-2-amino-3-[[(2R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxopropyl]propanedioic acid?

The IUPAC name of 2-amino-6-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1-oxo-4-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid;2-[(2S)-2-amino-3-[[(2R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxopropyl]propanedioic acid (CID 87704487) is 2-amino-6-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1-oxo-4-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid;2-[(2S)-2-amino-3-[[(2R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxopropyl]propanedioic acid.

What is the SMILES notation for 2-amino-6-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1-oxo-4-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid;2-[(2S)-2-amino-3-[[(2R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxopropyl]propanedioic acid?

The canonical SMILES for 2-amino-6-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1-oxo-4-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid;2-[(2S)-2-amino-3-[[(2R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxopropyl]propanedioic acid is NC(CCCC(=O)N[C@@H](CCS)C(=O)N[C@H](CS)C(=O)O)C(=O)O.N[C@@H](CC(C(=O)O)C(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)O.

What is the InChIKey of 2-amino-6-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1-oxo-4-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid;2-[(2S)-2-amino-3-[[(2R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxopropyl]propanedioic acid?

The InChIKey is XOYBSUUTCNBHJJ-JLSQVFEKSA-N. The full InChI is InChI=1S/C13H23N3O6S2.C12H19N3O8S2/c14-7(12(19)20)2-1-3-10(17)15-8(4-5-23)11(18)16-9(6-24)13(21)22;13-5(1-4(10(18)19)11(20)21)8(16)14-6(2-24)9(17)15-7(3-25)12(22)23/h7-9,23-24H,1-6,14H2,(H,15,17)(H,16,18)(H,19,20)(H,21,22);4-7,24-25H,1-3,13H2,(H,14,16)(H,15,17)(H,18,19)(H,20,21)(H,22,23)/t7?,8-,9+;5-,6-,7-/m00/s1.

What are the key properties of 2-amino-6-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1-oxo-4-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid;2-[(2S)-2-amino-3-[[(2R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxopropyl]propanedioic acid?

2-amino-6-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1-oxo-4-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid;2-[(2S)-2-amino-3-[[(2R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxopropyl]propanedioic acid has a molecular weight of 778.91 g/mol, XLogP of -3.72, 23 rotatable bonds, 15 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-6-[[(2S)-1-[[(1S)-1-carboxy-2-sulfanylethyl]amino]-1-oxo-4-sulfanylbutan-2-yl]amino]-6-oxohexanoic acid;2-[(2S)-2-amino-3-[[(2R)-1-[[(1R)-1-carboxy-2-sulfanylethyl]amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-3-oxopropyl]propanedioic acid is sourced from PubChem (CID 87704487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).