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

C27H38N6O5 — CID 19947913

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

6-amino-2-[[1-[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid (PubChem CID 19947913) has the molecular formula C27H38N6O5 and a molecular weight of 526.64 g/mol. Its IUPAC name is 6-amino-2-[[1-[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: 6-amino-2-[[1-[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
• PubChem CID: 19947913
• Molecular Formula: C27H38N6O5
• Molecular Weight: 526.64 g/mol
• Exact Mass: 526.29
• IUPAC Name: 6-amino-2-[[1-[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
• SMILES: NCCCCC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C27H38N6O5/c28-12-4-3-9-21(27(37)38)31-24(34)22-10-5-13-32(22)26(36)23-11-6-14-33(23)25(35)19(29)15-17-16-30-20-8-2-1-7-18(17)20/h1-2,7-8,16,19,21-23,30H,3-6,9-15,28-29H2,(H,31,34)(H,37,38)
• InChIKey: XATOHERUIMRCDM-UHFFFAOYSA-N
• XLogP: 0.72
• TPSA: 174.85 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.64
LogP ≤ 5	0.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

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

The IUPAC name of 6-amino-2-[[1-[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid (CID 19947913) is 6-amino-2-[[1-[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid.

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

The canonical SMILES for 6-amino-2-[[1-[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid is NCCCCC(NC(=O)C1CCCN1C(=O)C1CCCN1C(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O.

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

The InChIKey is XATOHERUIMRCDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N6O5/c28-12-4-3-9-21(27(37)38)31-24(34)22-10-5-13-32(22)26(36)23-11-6-14-33(23)25(35)19(29)15-17-16-30-20-8-2-1-7-18(17)20/h1-2,7-8,16,19,21-23,30H,3-6,9-15,28-29H2,(H,31,34)(H,37,38).

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

6-amino-2-[[1-[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid has a molecular weight of 526.64 g/mol, XLogP of 0.72, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 6-amino-2-[[1-[1-[2-amino-3-(1H-indol-3-yl)propanoyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 19947913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).