(2S)-6-amino-2-[3-[(2R,3R)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxypropanoyl]-3-methoxypiperidin-2-yl]propanoylamino]hexanoic acid

C24H43N5O8 — CID 155997562

About (2S)-6-amino-2-[3-[(2R,3R)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxypropanoyl]-3-methoxypiperidin-2-yl]propanoylamino]hexanoic acid

(2S)-6-amino-2-[3-[(2R,3R)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxypropanoyl]-3-methoxypiperidin-2-yl]propanoylamino]hexanoic acid (PubChem CID 155997562) has the molecular formula C24H43N5O8 and a molecular weight of 529.64 g/mol. Its IUPAC name is (2S)-6-amino-2-[3-[(2R,3R)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxypropanoyl]-3-methoxypiperidin-2-yl]propanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[3-[(2R,3R)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxypropanoyl]-3-methoxypiperidin-2-yl]propanoylamino]hexanoic acid
• PubChem CID: 155997562
• Molecular Formula: C24H43N5O8
• Molecular Weight: 529.64 g/mol
• Exact Mass: 529.31
• IUPAC Name: (2S)-6-amino-2-[3-[(2R,3R)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxypropanoyl]-3-methoxypiperidin-2-yl]propanoylamino]hexanoic acid
• SMILES: CO[C@@H]1CCCN(C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)C(C)C)[C@@H]1CCC(=O)N[C@@H](CCCCN)C(=O)O
• InChI: InChI=1S/C24H43N5O8/c1-14(2)21(26)22(33)28-16(13-20(31)32)23(34)29-12-6-8-18(37-3)17(29)9-10-19(30)27-15(24(35)36)7-4-5-11-25/h14-18,21H,4-13,25-26H2,1-3H3,(H,27,30)(H,28,33)(H,31,32)(H,35,36)/t15-,16-,17+,18+,21-/m0/s1
• InChIKey: QCJBDQVPWANUEH-KAUDDPROSA-N
• XLogP: -0.59
• TPSA: 214.38 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.64
LogP ≤ 5	-0.59
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[3-[(2R,3R)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxypropanoyl]-3-methoxypiperidin-2-yl]propanoylamino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[3-[(2R,3R)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxypropanoyl]-3-methoxypiperidin-2-yl]propanoylamino]hexanoic acid (CID 155997562) is (2S)-6-amino-2-[3-[(2R,3R)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxypropanoyl]-3-methoxypiperidin-2-yl]propanoylamino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[3-[(2R,3R)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxypropanoyl]-3-methoxypiperidin-2-yl]propanoylamino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[3-[(2R,3R)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxypropanoyl]-3-methoxypiperidin-2-yl]propanoylamino]hexanoic acid is CO[C@@H]1CCCN(C(=O)[C@H](CC(=O)O)NC(=O)[C@@H](N)C(C)C)[C@@H]1CCC(=O)N[C@@H](CCCCN)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[3-[(2R,3R)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxypropanoyl]-3-methoxypiperidin-2-yl]propanoylamino]hexanoic acid?

The InChIKey is QCJBDQVPWANUEH-KAUDDPROSA-N. The full InChI is InChI=1S/C24H43N5O8/c1-14(2)21(26)22(33)28-16(13-20(31)32)23(34)29-12-6-8-18(37-3)17(29)9-10-19(30)27-15(24(35)36)7-4-5-11-25/h14-18,21H,4-13,25-26H2,1-3H3,(H,27,30)(H,28,33)(H,31,32)(H,35,36)/t15-,16-,17+,18+,21-/m0/s1.

What are the key properties of (2S)-6-amino-2-[3-[(2R,3R)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxypropanoyl]-3-methoxypiperidin-2-yl]propanoylamino]hexanoic acid?

(2S)-6-amino-2-[3-[(2R,3R)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxypropanoyl]-3-methoxypiperidin-2-yl]propanoylamino]hexanoic acid has a molecular weight of 529.64 g/mol, XLogP of -0.59, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[3-[(2R,3R)-1-[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-carboxypropanoyl]-3-methoxypiperidin-2-yl]propanoylamino]hexanoic acid is sourced from PubChem (CID 155997562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).