4-amino-2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid

C23H31N7O7S — CID 18257223

About 4-amino-2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid

4-amino-2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid (PubChem CID 18257223) has the molecular formula C23H31N7O7S and a molecular weight of 549.61 g/mol. Its IUPAC name is 4-amino-2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-amino-2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
• PubChem CID: 18257223
• Molecular Formula: C23H31N7O7S
• Molecular Weight: 549.61 g/mol
• Exact Mass: 549.20
• IUPAC Name: 4-amino-2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid
• SMILES: NC(=O)CCC(NC(=O)C(N)CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)O
• InChI: InChI=1S/C23H31N7O7S/c24-13(10-38)20(33)28-15(5-6-18(25)31)21(34)29-16(22(35)30-17(23(36)37)8-19(26)32)7-11-9-27-14-4-2-1-3-12(11)14/h1-4,9,13,15-17,27,38H,5-8,10,24H2,(H2,25,31)(H2,26,32)(H,28,33)(H,29,34)(H,30,35)(H,36,37)
• InChIKey: HTQWCNCGBAIWGR-UHFFFAOYSA-N
• XLogP: -2.35
• TPSA: 252.59 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	549.61
LogP ≤ 5	-2.35
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid?

The IUPAC name of 4-amino-2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid (CID 18257223) is 4-amino-2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid.

What is the SMILES notation for 4-amino-2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid?

The canonical SMILES for 4-amino-2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid is NC(=O)CCC(NC(=O)C(N)CS)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(CC(N)=O)C(=O)O.

What is the InChIKey of 4-amino-2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid?

The InChIKey is HTQWCNCGBAIWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N7O7S/c24-13(10-38)20(33)28-15(5-6-18(25)31)21(34)29-16(22(35)30-17(23(36)37)8-19(26)32)7-11-9-27-14-4-2-1-3-12(11)14/h1-4,9,13,15-17,27,38H,5-8,10,24H2,(H2,25,31)(H2,26,32)(H,28,33)(H,29,34)(H,30,35)(H,36,37).

What are the key properties of 4-amino-2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid?

4-amino-2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid has a molecular weight of 549.61 g/mol, XLogP of -2.35, 15 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-2-[[2-[[5-amino-2-[(2-amino-3-sulfanylpropanoyl)amino]-5-oxopentanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 18257223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).