(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxo-3-[[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]amino]propane-1-sulfonic acid

C25H39N3O9S — CID 157199898

About (2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxo-3-[[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]amino]propane-1-sulfonic acid

(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxo-3-[[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]amino]propane-1-sulfonic acid (PubChem CID 157199898) has the molecular formula C25H39N3O9S and a molecular weight of 557.67 g/mol. Its IUPAC name is (2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxo-3-[[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]amino]propane-1-sulfonic acid.

Molecular Properties

• Compound Name: (2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxo-3-[[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]amino]propane-1-sulfonic acid
• PubChem CID: 157199898
• Molecular Formula: C25H39N3O9S
• Molecular Weight: 557.67 g/mol
• Exact Mass: 557.24
• IUPAC Name: (2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxo-3-[[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]amino]propane-1-sulfonic acid
• SMILES: CC(C)C(=O)[C@H](C)CC(=O)[C@@H](NC(=O)[C@H](CS(=O)(=O)O)NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C
• InChI: InChI=1S/C25H39N3O9S/c1-15(2)23(19(29)13-17(5)24(33)16(3)4)27-25(34)18(14-38(35,36)37)26-20(30)9-7-6-8-12-28-21(31)10-11-22(28)32/h10-11,15-18,23H,6-9,12-14H2,1-5H3,(H,26,30)(H,27,34)(H,35,36,37)/t17-,18+,23+/m1/s1
• InChIKey: ZNMIXBJBGMCPDI-STSQHVNTSA-N
• XLogP: 0.81
• TPSA: 184.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 17
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.67
LogP ≤ 5	0.81
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxo-3-[[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]amino]propane-1-sulfonic acid?

The IUPAC name of (2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxo-3-[[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]amino]propane-1-sulfonic acid (CID 157199898) is (2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxo-3-[[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]amino]propane-1-sulfonic acid.

What is the SMILES notation for (2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxo-3-[[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]amino]propane-1-sulfonic acid?

The canonical SMILES for (2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxo-3-[[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]amino]propane-1-sulfonic acid is CC(C)C(=O)[C@H](C)CC(=O)[C@@H](NC(=O)[C@H](CS(=O)(=O)O)NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C.

What is the InChIKey of (2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxo-3-[[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]amino]propane-1-sulfonic acid?

The InChIKey is ZNMIXBJBGMCPDI-STSQHVNTSA-N. The full InChI is InChI=1S/C25H39N3O9S/c1-15(2)23(19(29)13-17(5)24(33)16(3)4)27-25(34)18(14-38(35,36)37)26-20(30)9-7-6-8-12-28-21(31)10-11-22(28)32/h10-11,15-18,23H,6-9,12-14H2,1-5H3,(H,26,30)(H,27,34)(H,35,36,37)/t17-,18+,23+/m1/s1.

What are the key properties of (2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxo-3-[[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]amino]propane-1-sulfonic acid?

(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxo-3-[[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]amino]propane-1-sulfonic acid has a molecular weight of 557.67 g/mol, XLogP of 0.81, 17 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-oxo-3-[[(3S,6R)-2,6,8-trimethyl-4,7-dioxononan-3-yl]amino]propane-1-sulfonic acid is sourced from PubChem (CID 157199898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).