(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N-[(2S)-1-[4-(iodomethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide

C21H25IN4O5 — CID 176883794

About (2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N-[(2S)-1-[4-(iodomethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide

(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N-[(2S)-1-[4-(iodomethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide (PubChem CID 176883794) has the molecular formula C21H25IN4O5 and a molecular weight of 540.36 g/mol. Its IUPAC name is (2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N-[(2S)-1-[4-(iodomethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N-[(2S)-1-[4-(iodomethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide
• PubChem CID: 176883794
• Molecular Formula: C21H25IN4O5
• Molecular Weight: 540.36 g/mol
• Exact Mass: 540.09
• IUPAC Name: (2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N-[(2S)-1-[4-(iodomethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide
• SMILES: CC(C)[C@H](NC(=O)CN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Nc1ccc(CI)cc1
• InChI: InChI=1S/C21H25IN4O5/c1-12(2)19(25-16(27)11-26-17(28)8-9-18(26)29)21(31)23-13(3)20(30)24-15-6-4-14(10-22)5-7-15/h4-9,12-13,19H,10-11H2,1-3H3,(H,23,31)(H,24,30)(H,25,27)/t13-,19-/m0/s1
• InChIKey: QADKWYYXFJQYCI-DJJJIMSYSA-N
• XLogP: 1.13
• TPSA: 124.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	540.36
LogP ≤ 5	1.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', '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)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N-[(2S)-1-[4-(iodomethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide?

The IUPAC name of (2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N-[(2S)-1-[4-(iodomethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide (CID 176883794) is (2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N-[(2S)-1-[4-(iodomethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide.

What is the SMILES notation for (2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N-[(2S)-1-[4-(iodomethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide?

The canonical SMILES for (2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N-[(2S)-1-[4-(iodomethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide is CC(C)[C@H](NC(=O)CN1C(=O)C=CC1=O)C(=O)N[C@@H](C)C(=O)Nc1ccc(CI)cc1.

What is the InChIKey of (2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N-[(2S)-1-[4-(iodomethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide?

The InChIKey is QADKWYYXFJQYCI-DJJJIMSYSA-N. The full InChI is InChI=1S/C21H25IN4O5/c1-12(2)19(25-16(27)11-26-17(28)8-9-18(26)29)21(31)23-13(3)20(30)24-15-6-4-14(10-22)5-7-15/h4-9,12-13,19H,10-11H2,1-3H3,(H,23,31)(H,24,30)(H,25,27)/t13-,19-/m0/s1.

What are the key properties of (2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N-[(2S)-1-[4-(iodomethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide?

(2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N-[(2S)-1-[4-(iodomethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide has a molecular weight of 540.36 g/mol, XLogP of 1.13, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]amino]-N-[(2S)-1-[4-(iodomethyl)anilino]-1-oxopropan-2-yl]-3-methylbutanamide is sourced from PubChem (CID 176883794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).