2-[[6-amino-2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid

C25H37N7O7 — CID 19943082

About 2-[[6-amino-2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid

2-[[6-amino-2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid (PubChem CID 19943082) has the molecular formula C25H37N7O7 and a molecular weight of 547.61 g/mol. Its IUPAC name is 2-[[6-amino-2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid.

Molecular Properties

• Compound Name: 2-[[6-amino-2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
• PubChem CID: 19943082
• Molecular Formula: C25H37N7O7
• Molecular Weight: 547.61 g/mol
• Exact Mass: 547.28
• IUPAC Name: 2-[[6-amino-2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid
• SMILES: CC(O)C(NC(=O)C(CCCCN)NC(=O)C(CC(N)=O)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C25H37N7O7/c1-13(33)21(25(38)39)32-23(36)18(8-4-5-9-26)30-24(37)19(11-20(28)34)31-22(35)16(27)10-14-12-29-17-7-3-2-6-15(14)17/h2-3,6-7,12-13,16,18-19,21,29,33H,4-5,8-11,26-27H2,1H3,(H2,28,34)(H,30,37)(H,31,35)(H,32,36)(H,38,39)
• InChIKey: QCAUYHABFDYPAQ-UHFFFAOYSA-N
• XLogP: -2.04
• TPSA: 255.75 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.61
LogP ≤ 5	-2.04
H-Bond Donors ≤ 5	9
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 2-[[6-amino-2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid?

The IUPAC name of 2-[[6-amino-2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid (CID 19943082) is 2-[[6-amino-2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid.

What is the SMILES notation for 2-[[6-amino-2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid?

The canonical SMILES for 2-[[6-amino-2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid is CC(O)C(NC(=O)C(CCCCN)NC(=O)C(CC(N)=O)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O.

What is the InChIKey of 2-[[6-amino-2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid?

The InChIKey is QCAUYHABFDYPAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N7O7/c1-13(33)21(25(38)39)32-23(36)18(8-4-5-9-26)30-24(37)19(11-20(28)34)31-22(35)16(27)10-14-12-29-17-7-3-2-6-15(14)17/h2-3,6-7,12-13,16,18-19,21,29,33H,4-5,8-11,26-27H2,1H3,(H2,28,34)(H,30,37)(H,31,35)(H,32,36)(H,38,39).

What are the key properties of 2-[[6-amino-2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid?

2-[[6-amino-2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid has a molecular weight of 547.61 g/mol, XLogP of -2.04, 16 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[6-amino-2-[[4-amino-2-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]hexanoyl]amino]-3-hydroxybutanoic acid is sourced from PubChem (CID 19943082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).