(2S)-6-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid

C21H40N6O6 — CID 10005024

About (2S)-6-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid (PubChem CID 10005024) has the molecular formula C21H40N6O6 and a molecular weight of 472.59 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
• PubChem CID: 10005024
• Molecular Formula: C21H40N6O6
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.30
• IUPAC Name: (2S)-6-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
• SMILES: C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
• InChI: InChI=1S/C21H40N6O6/c1-13(28)17(26-18(29)14(24)7-2-4-10-22)20(31)27-12-6-9-16(27)19(30)25-15(21(32)33)8-3-5-11-23/h13-17,28H,2-12,22-24H2,1H3,(H,25,30)(H,26,29)(H,32,33)/t13-,14+,15+,16+,17+/m1/s1
• InChIKey: IUKYLOAVGWFICM-XAJHFOFHSA-N
• XLogP: -2.00
• TPSA: 214.10 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	-2.00
H-Bond Donors ≤ 5	7
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-[[(2S)-1-[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid (CID 10005024) is (2S)-6-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid is C[C@@H](O)[C@H](NC(=O)[C@@H](N)CCCCN)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?

The InChIKey is IUKYLOAVGWFICM-XAJHFOFHSA-N. The full InChI is InChI=1S/C21H40N6O6/c1-13(28)17(26-18(29)14(24)7-2-4-10-22)20(31)27-12-6-9-16(27)19(30)25-15(21(32)33)8-3-5-11-23/h13-17,28H,2-12,22-24H2,1H3,(H,25,30)(H,26,29)(H,32,33)/t13-,14+,15+,16+,17+/m1/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid has a molecular weight of 472.59 g/mol, XLogP of -2.00, 15 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-1-[(2S,3R)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 10005024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).