4-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid

C25H36N6O8 — CID 19943482

About 4-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid

4-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid (PubChem CID 19943482) has the molecular formula C25H36N6O8 and a molecular weight of 548.60 g/mol. Its IUPAC name is 4-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 19943482
• Molecular Formula: C25H36N6O8
• Molecular Weight: 548.60 g/mol
• Exact Mass: 548.26
• IUPAC Name: 4-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
• SMILES: CC(O)C(NC(=O)C(CCCCN)NC(=O)C(CC(=O)O)NC(=O)C(N)Cc1c[nH]c2ccccc12)C(=O)O
• InChI: InChI=1S/C25H36N6O8/c1-13(32)21(25(38)39)31-23(36)18(8-4-5-9-26)29-24(37)19(11-20(33)34)30-22(35)16(27)10-14-12-28-17-7-3-2-6-15(14)17/h2-3,6-7,12-13,16,18-19,21,28,32H,4-5,8-11,26-27H2,1H3,(H,29,37)(H,30,35)(H,31,36)(H,33,34)(H,38,39)
• InChIKey: BTMUFAZLHGTVBH-UHFFFAOYSA-N
• XLogP: -1.44
• TPSA: 249.96 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	548.60
LogP ≤ 5	-1.44
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 4-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid (CID 19943482) is 4-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid?

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

What is the InChIKey of 4-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid?

The InChIKey is BTMUFAZLHGTVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H36N6O8/c1-13(32)21(25(38)39)31-23(36)18(8-4-5-9-26)29-24(37)19(11-20(33)34)30-22(35)16(27)10-14-12-28-17-7-3-2-6-15(14)17/h2-3,6-7,12-13,16,18-19,21,28,32H,4-5,8-11,26-27H2,1H3,(H,29,37)(H,30,35)(H,31,36)(H,33,34)(H,38,39).

What are the key properties of 4-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid?

4-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 548.60 g/mol, XLogP of -1.44, 16 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-amino-1-[(1-carboxy-2-hydroxypropyl)amino]-1-oxohexan-2-yl]amino]-3-[[2-amino-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 19943482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).