3-amino-4-[[6-amino-1-[[1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid

C23H32N6O7 — CID 18251238

About 3-amino-4-[[6-amino-1-[[1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid

3-amino-4-[[6-amino-1-[[1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid (PubChem CID 18251238) has the molecular formula C23H32N6O7 and a molecular weight of 504.54 g/mol. Its IUPAC name is 3-amino-4-[[6-amino-1-[[1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 3-amino-4-[[6-amino-1-[[1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
• PubChem CID: 18251238
• Molecular Formula: C23H32N6O7
• Molecular Weight: 504.54 g/mol
• Exact Mass: 504.23
• IUPAC Name: 3-amino-4-[[6-amino-1-[[1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid
• SMILES: NCCCCC(NC(=O)C(N)CC(=O)O)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NCC(=O)O
• InChI: InChI=1S/C23H32N6O7/c24-8-4-3-7-17(28-21(34)15(25)10-19(30)31)23(36)29-18(22(35)27-12-20(32)33)9-13-11-26-16-6-2-1-5-14(13)16/h1-2,5-6,11,15,17-18,26H,3-4,7-10,12,24-25H2,(H,27,35)(H,28,34)(H,29,36)(H,30,31)(H,32,33)
• InChIKey: KRUTVVKNJRYNJM-UHFFFAOYSA-N
• XLogP: -1.19
• TPSA: 229.73 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	504.54
LogP ≤ 5	-1.19
H-Bond Donors ≤ 5	8
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 3-amino-4-[[6-amino-1-[[1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid?

The IUPAC name of 3-amino-4-[[6-amino-1-[[1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid (CID 18251238) is 3-amino-4-[[6-amino-1-[[1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid.

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

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

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

The InChIKey is KRUTVVKNJRYNJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N6O7/c24-8-4-3-7-17(28-21(34)15(25)10-19(30)31)23(36)29-18(22(35)27-12-20(32)33)9-13-11-26-16-6-2-1-5-14(13)16/h1-2,5-6,11,15,17-18,26H,3-4,7-10,12,24-25H2,(H,27,35)(H,28,34)(H,29,36)(H,30,31)(H,32,33).

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

3-amino-4-[[6-amino-1-[[1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid has a molecular weight of 504.54 g/mol, XLogP of -1.19, 15 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-amino-4-[[6-amino-1-[[1-(carboxymethylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxohexan-2-yl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18251238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).