(2R)-2-[3-[[(1S)-1-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-4,6-dioxo-9-[2-oxo-17-(4H-triazol-5-yl)heptadecyl]sulfonylnonanoic acid

C39H64N4O11S — CID 58427358

About (2R)-2-[3-[[(1S)-1-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-4,6-dioxo-9-[2-oxo-17-(4H-triazol-5-yl)heptadecyl]sulfonylnonanoic acid

(2R)-2-[3-[[(1S)-1-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-4,6-dioxo-9-[2-oxo-17-(4H-triazol-5-yl)heptadecyl]sulfonylnonanoic acid (PubChem CID 58427358) has the molecular formula C39H64N4O11S and a molecular weight of 797.02 g/mol. Its IUPAC name is (2R)-2-[3-[[(1S)-1-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-4,6-dioxo-9-[2-oxo-17-(4H-triazol-5-yl)heptadecyl]sulfonylnonanoic acid.

Molecular Properties

• Compound Name: (2R)-2-[3-[[(1S)-1-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-4,6-dioxo-9-[2-oxo-17-(4H-triazol-5-yl)heptadecyl]sulfonylnonanoic acid
• PubChem CID: 58427358
• Molecular Formula: C39H64N4O11S
• Molecular Weight: 797.02 g/mol
• Exact Mass: 796.43
• IUPAC Name: (2R)-2-[3-[[(1S)-1-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-4,6-dioxo-9-[2-oxo-17-(4H-triazol-5-yl)heptadecyl]sulfonylnonanoic acid
• SMILES: CCCC(=O)CC[C@H](NC(=O)CC[C@H](CC(=O)CC(=O)CCCS(=O)(=O)CC(=O)CCCCCCCCCCCCCCCC1=NN=NC1)C(=O)O)C(=O)O
• InChI: InChI=1S/C39H64N4O11S/c1-2-17-32(44)22-23-36(39(51)52)41-37(48)24-21-30(38(49)50)26-35(47)27-33(45)20-16-25-55(53,54)29-34(46)19-15-13-11-9-7-5-3-4-6-8-10-12-14-18-31-28-40-43-42-31/h30,36H,2-29H2,1H3,(H,41,48)(H,49,50)(H,51,52)/t30-,36+/m1/s1
• InChIKey: DAPSSKNWLDVDSQ-GERKYKROSA-N
• XLogP: 6.54
• TPSA: 243.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 37
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	797.02
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[3-[[(1S)-1-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-4,6-dioxo-9-[2-oxo-17-(4H-triazol-5-yl)heptadecyl]sulfonylnonanoic acid?

The IUPAC name of (2R)-2-[3-[[(1S)-1-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-4,6-dioxo-9-[2-oxo-17-(4H-triazol-5-yl)heptadecyl]sulfonylnonanoic acid (CID 58427358) is (2R)-2-[3-[[(1S)-1-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-4,6-dioxo-9-[2-oxo-17-(4H-triazol-5-yl)heptadecyl]sulfonylnonanoic acid.

What is the SMILES notation for (2R)-2-[3-[[(1S)-1-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-4,6-dioxo-9-[2-oxo-17-(4H-triazol-5-yl)heptadecyl]sulfonylnonanoic acid?

The canonical SMILES for (2R)-2-[3-[[(1S)-1-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-4,6-dioxo-9-[2-oxo-17-(4H-triazol-5-yl)heptadecyl]sulfonylnonanoic acid is CCCC(=O)CC[C@H](NC(=O)CC[C@H](CC(=O)CC(=O)CCCS(=O)(=O)CC(=O)CCCCCCCCCCCCCCCC1=NN=NC1)C(=O)O)C(=O)O.

What is the InChIKey of (2R)-2-[3-[[(1S)-1-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-4,6-dioxo-9-[2-oxo-17-(4H-triazol-5-yl)heptadecyl]sulfonylnonanoic acid?

The InChIKey is DAPSSKNWLDVDSQ-GERKYKROSA-N. The full InChI is InChI=1S/C39H64N4O11S/c1-2-17-32(44)22-23-36(39(51)52)41-37(48)24-21-30(38(49)50)26-35(47)27-33(45)20-16-25-55(53,54)29-34(46)19-15-13-11-9-7-5-3-4-6-8-10-12-14-18-31-28-40-43-42-31/h30,36H,2-29H2,1H3,(H,41,48)(H,49,50)(H,51,52)/t30-,36+/m1/s1.

What are the key properties of (2R)-2-[3-[[(1S)-1-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-4,6-dioxo-9-[2-oxo-17-(4H-triazol-5-yl)heptadecyl]sulfonylnonanoic acid?

(2R)-2-[3-[[(1S)-1-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-4,6-dioxo-9-[2-oxo-17-(4H-triazol-5-yl)heptadecyl]sulfonylnonanoic acid has a molecular weight of 797.02 g/mol, XLogP of 6.54, 37 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-2-[3-[[(1S)-1-carboxy-4-oxoheptyl]amino]-3-oxopropyl]-4,6-dioxo-9-[2-oxo-17-(4H-triazol-5-yl)heptadecyl]sulfonylnonanoic acid is sourced from PubChem (CID 58427358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).