(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[4-[(3-iodobenzoyl)amino]butanoylamino]hexanoic acid

C21H24IN3O6 — CID 72713622

About (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[4-[(3-iodobenzoyl)amino]butanoylamino]hexanoic acid

(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[4-[(3-iodobenzoyl)amino]butanoylamino]hexanoic acid (PubChem CID 72713622) has the molecular formula C21H24IN3O6 and a molecular weight of 541.34 g/mol. Its IUPAC name is (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[4-[(3-iodobenzoyl)amino]butanoylamino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[4-[(3-iodobenzoyl)amino]butanoylamino]hexanoic acid
• PubChem CID: 72713622
• Molecular Formula: C21H24IN3O6
• Molecular Weight: 541.34 g/mol
• Exact Mass: 541.07
• IUPAC Name: (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[4-[(3-iodobenzoyl)amino]butanoylamino]hexanoic acid
• SMILES: O=C(CCCNC(=O)c1cccc(I)c1)N[C@@H](CCCCN1C(=O)C=CC1=O)C(=O)O
• InChI: InChI=1S/C21H24IN3O6/c22-15-6-3-5-14(13-15)20(29)23-11-4-8-17(26)24-16(21(30)31)7-1-2-12-25-18(27)9-10-19(25)28/h3,5-6,9-10,13,16H,1-2,4,7-8,11-12H2,(H,23,29)(H,24,26)(H,30,31)/t16-/m0/s1
• InChIKey: NXYNRNDDISXFNK-INIZCTEOSA-N
• XLogP: 1.47
• TPSA: 132.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 12
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.34
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[4-[(3-iodobenzoyl)amino]butanoylamino]hexanoic acid?

The IUPAC name of (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[4-[(3-iodobenzoyl)amino]butanoylamino]hexanoic acid (CID 72713622) is (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[4-[(3-iodobenzoyl)amino]butanoylamino]hexanoic acid.

What is the SMILES notation for (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[4-[(3-iodobenzoyl)amino]butanoylamino]hexanoic acid?

The canonical SMILES for (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[4-[(3-iodobenzoyl)amino]butanoylamino]hexanoic acid is O=C(CCCNC(=O)c1cccc(I)c1)N[C@@H](CCCCN1C(=O)C=CC1=O)C(=O)O.

What is the InChIKey of (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[4-[(3-iodobenzoyl)amino]butanoylamino]hexanoic acid?

The InChIKey is NXYNRNDDISXFNK-INIZCTEOSA-N. The full InChI is InChI=1S/C21H24IN3O6/c22-15-6-3-5-14(13-15)20(29)23-11-4-8-17(26)24-16(21(30)31)7-1-2-12-25-18(27)9-10-19(25)28/h3,5-6,9-10,13,16H,1-2,4,7-8,11-12H2,(H,23,29)(H,24,26)(H,30,31)/t16-/m0/s1.

What are the key properties of (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[4-[(3-iodobenzoyl)amino]butanoylamino]hexanoic acid?

(2S)-6-(2,5-dioxopyrrol-1-yl)-2-[4-[(3-iodobenzoyl)amino]butanoylamino]hexanoic acid has a molecular weight of 541.34 g/mol, XLogP of 1.47, 12 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-(2,5-dioxopyrrol-1-yl)-2-[4-[(3-iodobenzoyl)amino]butanoylamino]hexanoic acid is sourced from PubChem (CID 72713622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).