6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-[[(2S)-1-(methyliodanuidylmethylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide

C20H32IN4O5- — CID 156842069

About 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-[[(2S)-1-(methyliodanuidylmethylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide

6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-[[(2S)-1-(methyliodanuidylmethylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide (PubChem CID 156842069) has the molecular formula C20H32IN4O5- and a molecular weight of 535.40 g/mol. Its IUPAC name is 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-[[(2S)-1-(methyliodanuidylmethylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide.

Molecular Properties

• Compound Name: 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-[[(2S)-1-(methyliodanuidylmethylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide
• PubChem CID: 156842069
• Molecular Formula: C20H32IN4O5-
• Molecular Weight: 535.40 g/mol
• Exact Mass: 535.14
• IUPAC Name: 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-[[(2S)-1-(methyliodanuidylmethylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide
• SMILES: C[I-]CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C
• InChI: InChI=1S/C20H32IN4O5/c1-13(2)18(20(30)23-14(3)19(29)22-12-21-4)24-15(26)8-6-5-7-11-25-16(27)9-10-17(25)28/h9-10,13-14,18H,5-8,11-12H2,1-4H3,(H,22,29)(H,23,30)(H,24,26)/q-1/t14-,18-/m0/s1
• InChIKey: OIMZPZXNSCPDJE-KSSFIOAISA-N
• XLogP: -3.09
• TPSA: 124.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.40
LogP ≤ 5	-3.09
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': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-[[(2S)-1-(methyliodanuidylmethylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide?

The IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-[[(2S)-1-(methyliodanuidylmethylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide (CID 156842069) is 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-[[(2S)-1-(methyliodanuidylmethylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide.

What is the SMILES notation for 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-[[(2S)-1-(methyliodanuidylmethylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide?

The canonical SMILES for 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-[[(2S)-1-(methyliodanuidylmethylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide is C[I-]CNC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C.

What is the InChIKey of 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-[[(2S)-1-(methyliodanuidylmethylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide?

The InChIKey is OIMZPZXNSCPDJE-KSSFIOAISA-N. The full InChI is InChI=1S/C20H32IN4O5/c1-13(2)18(20(30)23-14(3)19(29)22-12-21-4)24-15(26)8-6-5-7-11-25-16(27)9-10-17(25)28/h9-10,13-14,18H,5-8,11-12H2,1-4H3,(H,22,29)(H,23,30)(H,24,26)/q-1/t14-,18-/m0/s1.

What are the key properties of 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-[[(2S)-1-(methyliodanuidylmethylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide?

6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-[[(2S)-1-(methyliodanuidylmethylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide has a molecular weight of 535.40 g/mol, XLogP of -3.09, 13 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,5-dioxopyrrol-1-yl)-N-[(2S)-3-methyl-1-[[(2S)-1-(methyliodanuidylmethylamino)-1-oxopropan-2-yl]amino]-1-oxobutan-2-yl]hexanamide is sourced from PubChem (CID 156842069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).