6-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid

C26H38N6O6 — CID 19948712

About 6-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid

6-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid (PubChem CID 19948712) has the molecular formula C26H38N6O6 and a molecular weight of 530.63 g/mol. Its IUPAC name is 6-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
• PubChem CID: 19948712
• Molecular Formula: C26H38N6O6
• Molecular Weight: 530.63 g/mol
• Exact Mass: 530.29
• IUPAC Name: 6-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
• SMILES: CC(O)C(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)O
• InChI: InChI=1S/C26H38N6O6/c1-15(33)22(31-23(34)18(28)13-16-14-29-19-8-3-2-7-17(16)19)25(36)32-12-6-10-21(32)24(35)30-20(26(37)38)9-4-5-11-27/h2-3,7-8,14-15,18,20-22,29,33H,4-6,9-13,27-28H2,1H3,(H,30,35)(H,31,34)(H,37,38)
• InChIKey: MRNALFYPDJIPOM-UHFFFAOYSA-N
• XLogP: -0.41
• TPSA: 203.87 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.63
LogP ≤ 5	-0.41
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?

The IUPAC name of 6-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid (CID 19948712) is 6-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid.

What is the SMILES notation for 6-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?

The canonical SMILES for 6-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid is CC(O)C(NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)N1CCCC1C(=O)NC(CCCCN)C(=O)O.

What is the InChIKey of 6-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?

The InChIKey is MRNALFYPDJIPOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N6O6/c1-15(33)22(31-23(34)18(28)13-16-14-29-19-8-3-2-7-17(16)19)25(36)32-12-6-10-21(32)24(35)30-20(26(37)38)9-4-5-11-27/h2-3,7-8,14-15,18,20-22,29,33H,4-6,9-13,27-28H2,1H3,(H,30,35)(H,31,34)(H,37,38).

What are the key properties of 6-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?

6-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid has a molecular weight of 530.63 g/mol, XLogP of -0.41, 13 rotatable bonds, 7 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[1-[2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-3-hydroxybutanoyl]pyrrolidine-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 19948712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).