5-[[1-carboxy-4-oxo-4-[3-[[4-[2-(sulfanylamino)sulfanylethylamino]benzoyl]amino]propylamino]butyl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid

C26H41N5O7S2 — CID 143937302

About 5-[[1-carboxy-4-oxo-4-[3-[[4-[2-(sulfanylamino)sulfanylethylamino]benzoyl]amino]propylamino]butyl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid

5-[[1-carboxy-4-oxo-4-[3-[[4-[2-(sulfanylamino)sulfanylethylamino]benzoyl]amino]propylamino]butyl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid (PubChem CID 143937302) has the molecular formula C26H41N5O7S2 and a molecular weight of 599.78 g/mol. Its IUPAC name is 5-[[1-carboxy-4-oxo-4-[3-[[4-[2-(sulfanylamino)sulfanylethylamino]benzoyl]amino]propylamino]butyl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid.

Molecular Properties

• Compound Name: 5-[[1-carboxy-4-oxo-4-[3-[[4-[2-(sulfanylamino)sulfanylethylamino]benzoyl]amino]propylamino]butyl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid
• PubChem CID: 143937302
• Molecular Formula: C26H41N5O7S2
• Molecular Weight: 599.78 g/mol
• Exact Mass: 599.24
• IUPAC Name: 5-[[1-carboxy-4-oxo-4-[3-[[4-[2-(sulfanylamino)sulfanylethylamino]benzoyl]amino]propylamino]butyl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid
• SMILES: CC(C)(CC(C)(C)C(=O)NC(CCC(=O)NCCCNC(=O)c1ccc(NCCSNS)cc1)C(=O)O)C(=O)O
• InChI: InChI=1S/C26H41N5O7S2/c1-25(2,16-26(3,4)24(37)38)23(36)30-19(22(34)35)10-11-20(32)28-12-5-13-29-21(33)17-6-8-18(9-7-17)27-14-15-40-31-39/h6-9,19,27,31,39H,5,10-16H2,1-4H3,(H,28,32)(H,29,33)(H,30,36)(H,34,35)(H,37,38)
• InChIKey: HCGNVHFUUINVHH-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 185.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 19
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.78
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[[1-carboxy-4-oxo-4-[3-[[4-[2-(sulfanylamino)sulfanylethylamino]benzoyl]amino]propylamino]butyl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid?

The IUPAC name of 5-[[1-carboxy-4-oxo-4-[3-[[4-[2-(sulfanylamino)sulfanylethylamino]benzoyl]amino]propylamino]butyl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid (CID 143937302) is 5-[[1-carboxy-4-oxo-4-[3-[[4-[2-(sulfanylamino)sulfanylethylamino]benzoyl]amino]propylamino]butyl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid.

What is the SMILES notation for 5-[[1-carboxy-4-oxo-4-[3-[[4-[2-(sulfanylamino)sulfanylethylamino]benzoyl]amino]propylamino]butyl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid?

The canonical SMILES for 5-[[1-carboxy-4-oxo-4-[3-[[4-[2-(sulfanylamino)sulfanylethylamino]benzoyl]amino]propylamino]butyl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid is CC(C)(CC(C)(C)C(=O)NC(CCC(=O)NCCCNC(=O)c1ccc(NCCSNS)cc1)C(=O)O)C(=O)O.

What is the InChIKey of 5-[[1-carboxy-4-oxo-4-[3-[[4-[2-(sulfanylamino)sulfanylethylamino]benzoyl]amino]propylamino]butyl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid?

The InChIKey is HCGNVHFUUINVHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N5O7S2/c1-25(2,16-26(3,4)24(37)38)23(36)30-19(22(34)35)10-11-20(32)28-12-5-13-29-21(33)17-6-8-18(9-7-17)27-14-15-40-31-39/h6-9,19,27,31,39H,5,10-16H2,1-4H3,(H,28,32)(H,29,33)(H,30,36)(H,34,35)(H,37,38).

What are the key properties of 5-[[1-carboxy-4-oxo-4-[3-[[4-[2-(sulfanylamino)sulfanylethylamino]benzoyl]amino]propylamino]butyl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid?

5-[[1-carboxy-4-oxo-4-[3-[[4-[2-(sulfanylamino)sulfanylethylamino]benzoyl]amino]propylamino]butyl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid has a molecular weight of 599.78 g/mol, XLogP of 2.29, 19 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[1-carboxy-4-oxo-4-[3-[[4-[2-(sulfanylamino)sulfanylethylamino]benzoyl]amino]propylamino]butyl]amino]-2,2,4,4-tetramethyl-5-oxopentanoic acid is sourced from PubChem (CID 143937302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).