5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid

C24H35N5O8S — CID 18479034

About 5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid

5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid (PubChem CID 18479034) has the molecular formula C24H35N5O8S and a molecular weight of 553.64 g/mol. Its IUPAC name is 5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
• PubChem CID: 18479034
• Molecular Formula: C24H35N5O8S
• Molecular Weight: 553.64 g/mol
• Exact Mass: 553.22
• IUPAC Name: 5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid
• SMILES: CSCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)O)NC(=O)C(N)CCC(N)=O)C(=O)O
• InChI: InChI=1S/C24H35N5O8S/c1-38-12-11-17(24(36)37)28-23(35)18(13-14-5-3-2-4-6-14)29-22(34)16(8-10-20(31)32)27-21(33)15(25)7-9-19(26)30/h2-6,15-18H,7-13,25H2,1H3,(H2,26,30)(H,27,33)(H,28,35)(H,29,34)(H,31,32)(H,36,37)
• InChIKey: NUCBHSDIMQEAOQ-UHFFFAOYSA-N
• XLogP: -1.02
• TPSA: 231.01 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.64
LogP ≤ 5	-1.02
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid?

The IUPAC name of 5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid (CID 18479034) is 5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid.

What is the SMILES notation for 5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid?

The canonical SMILES for 5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid is CSCCC(NC(=O)C(Cc1ccccc1)NC(=O)C(CCC(=O)O)NC(=O)C(N)CCC(N)=O)C(=O)O.

What is the InChIKey of 5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid?

The InChIKey is NUCBHSDIMQEAOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H35N5O8S/c1-38-12-11-17(24(36)37)28-23(35)18(13-14-5-3-2-4-6-14)29-22(34)16(8-10-20(31)32)27-21(33)15(25)7-9-19(26)30/h2-6,15-18H,7-13,25H2,1H3,(H2,26,30)(H,27,33)(H,28,35)(H,29,34)(H,31,32)(H,36,37).

What are the key properties of 5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid?

5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid has a molecular weight of 553.64 g/mol, XLogP of -1.02, 18 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-[(1-carboxy-3-methylsulfanylpropyl)amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-[(2,5-diamino-5-oxopentanoyl)amino]-5-oxopentanoic acid is sourced from PubChem (CID 18479034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).