4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid

C21H29N5O8S — CID 18263345

About 4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid

4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid (PubChem CID 18263345) has the molecular formula C21H29N5O8S and a molecular weight of 511.56 g/mol. Its IUPAC name is 4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
• PubChem CID: 18263345
• Molecular Formula: C21H29N5O8S
• Molecular Weight: 511.56 g/mol
• Exact Mass: 511.17
• IUPAC Name: 4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid
• SMILES: NC(=O)CC(NC(=O)C(N)CCC(=O)O)C(=O)NC(CS)C(=O)NC(Cc1ccccc1)C(=O)O
• InChI: InChI=1S/C21H29N5O8S/c22-12(6-7-17(28)29)18(30)24-13(9-16(23)27)19(31)26-15(10-35)20(32)25-14(21(33)34)8-11-4-2-1-3-5-11/h1-5,12-15,35H,6-10,22H2,(H2,23,27)(H,24,30)(H,25,32)(H,26,31)(H,28,29)(H,33,34)
• InChIKey: RXBLXKGLMMVCIC-UHFFFAOYSA-N
• XLogP: -2.23
• TPSA: 231.01 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.56
LogP ≤ 5	-2.23
H-Bond Donors ≤ 5	8
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-5-[[4-amino-1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid?

The IUPAC name of 4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid (CID 18263345) is 4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid.

What is the SMILES notation for 4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid?

The canonical SMILES for 4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid is NC(=O)CC(NC(=O)C(N)CCC(=O)O)C(=O)NC(CS)C(=O)NC(Cc1ccccc1)C(=O)O.

What is the InChIKey of 4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid?

The InChIKey is RXBLXKGLMMVCIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N5O8S/c22-12(6-7-17(28)29)18(30)24-13(9-16(23)27)19(31)26-15(10-35)20(32)25-14(21(33)34)8-11-4-2-1-3-5-11/h1-5,12-15,35H,6-10,22H2,(H2,23,27)(H,24,30)(H,25,32)(H,26,31)(H,28,29)(H,33,34).

What are the key properties of 4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid?

4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid has a molecular weight of 511.56 g/mol, XLogP of -2.23, 15 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-5-[[4-amino-1-[[1-[(1-carboxy-2-phenylethyl)amino]-1-oxo-3-sulfanylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-5-oxopentanoic acid is sourced from PubChem (CID 18263345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).