(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-[[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]amino]-3-oxopropane-1-sulfonic acid

C22H34N4O9S — CID 121313368

About (2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-[[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]amino]-3-oxopropane-1-sulfonic acid

(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-[[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]amino]-3-oxopropane-1-sulfonic acid (PubChem CID 121313368) has the molecular formula C22H34N4O9S and a molecular weight of 530.60 g/mol. Its IUPAC name is (2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-[[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]amino]-3-oxopropane-1-sulfonic acid.

Molecular Properties

• Compound Name: (2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-[[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]amino]-3-oxopropane-1-sulfonic acid
• PubChem CID: 121313368
• Molecular Formula: C22H34N4O9S
• Molecular Weight: 530.60 g/mol
• Exact Mass: 530.20
• IUPAC Name: (2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-[[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]amino]-3-oxopropane-1-sulfonic acid
• SMILES: CC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](CS(=O)(=O)O)NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C
• InChI: InChI=1S/C22H34N4O9S/c1-13(2)20(22(32)23-14(3)15(4)27)25-21(31)16(12-36(33,34)35)24-17(28)8-6-5-7-11-26-18(29)9-10-19(26)30/h9-10,13-14,16,20H,5-8,11-12H2,1-4H3,(H,23,32)(H,24,28)(H,25,31)(H,33,34,35)/t14-,16-,20-/m0/s1
• InChIKey: CZJKFLCFTYQRAO-UVFQYZLESA-N
• XLogP: -0.92
• TPSA: 196.12 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.60
LogP ≤ 5	-0.92
H-Bond Donors ≤ 5	4
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-[[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]amino]-3-oxopropane-1-sulfonic acid?

The IUPAC name of (2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-[[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]amino]-3-oxopropane-1-sulfonic acid (CID 121313368) is (2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-[[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]amino]-3-oxopropane-1-sulfonic acid.

What is the SMILES notation for (2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-[[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]amino]-3-oxopropane-1-sulfonic acid?

The canonical SMILES for (2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-[[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]amino]-3-oxopropane-1-sulfonic acid is CC(=O)[C@H](C)NC(=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-[[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]amino]-3-oxopropane-1-sulfonic acid?

The InChIKey is CZJKFLCFTYQRAO-UVFQYZLESA-N. The full InChI is InChI=1S/C22H34N4O9S/c1-13(2)20(22(32)23-14(3)15(4)27)25-21(31)16(12-36(33,34)35)24-17(28)8-6-5-7-11-26-18(29)9-10-19(26)30/h9-10,13-14,16,20H,5-8,11-12H2,1-4H3,(H,23,32)(H,24,28)(H,25,31)(H,33,34,35)/t14-,16-,20-/m0/s1.

What are the key properties of (2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-[[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]amino]-3-oxopropane-1-sulfonic acid?

(2R)-2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]-3-[[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]amino]-3-oxopropane-1-sulfonic acid has a molecular weight of 530.60 g/mol, XLogP of -0.92, 15 rotatable bonds, 4 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-[[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]amino]-3-oxopropane-1-sulfonic acid is sourced from PubChem (CID 121313368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).