6-(2,5-dioxopyrrol-1-yl)-N-[2-[[(2S)-1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide

C26H35N5O7 — CID 167299308

About 6-(2,5-dioxopyrrol-1-yl)-N-[2-[[(2S)-1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide

6-(2,5-dioxopyrrol-1-yl)-N-[2-[[(2S)-1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide (PubChem CID 167299308) has the molecular formula C26H35N5O7 and a molecular weight of 529.59 g/mol. Its IUPAC name is 6-(2,5-dioxopyrrol-1-yl)-N-[2-[[(2S)-1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide.

Molecular Properties

• Compound Name: 6-(2,5-dioxopyrrol-1-yl)-N-[2-[[(2S)-1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide
• PubChem CID: 167299308
• Molecular Formula: C26H35N5O7
• Molecular Weight: 529.59 g/mol
• Exact Mass: 529.25
• IUPAC Name: 6-(2,5-dioxopyrrol-1-yl)-N-[2-[[(2S)-1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide
• SMILES: CC(C)[C@H](NC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NCC(=O)Nc1ccc(CO)cc1
• InChI: InChI=1S/C26H35N5O7/c1-17(2)25(26(38)28-15-21(34)29-19-9-7-18(16-32)8-10-19)30-22(35)14-27-20(33)6-4-3-5-13-31-23(36)11-12-24(31)37/h7-12,17,25,32H,3-6,13-16H2,1-2H3,(H,27,33)(H,28,38)(H,29,34)(H,30,35)/t25-/m0/s1
• InChIKey: XNMXIWSDGKRTQH-VWLOTQADSA-N
• XLogP: -0.02
• TPSA: 174.01 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.59
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', '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-[2-[[(2S)-1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide?

The IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-[2-[[(2S)-1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide (CID 167299308) is 6-(2,5-dioxopyrrol-1-yl)-N-[2-[[(2S)-1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide.

What is the SMILES notation for 6-(2,5-dioxopyrrol-1-yl)-N-[2-[[(2S)-1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide?

The canonical SMILES for 6-(2,5-dioxopyrrol-1-yl)-N-[2-[[(2S)-1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide is CC(C)[C@H](NC(=O)CNC(=O)CCCCCN1C(=O)C=CC1=O)C(=O)NCC(=O)Nc1ccc(CO)cc1.

What is the InChIKey of 6-(2,5-dioxopyrrol-1-yl)-N-[2-[[(2S)-1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide?

The InChIKey is XNMXIWSDGKRTQH-VWLOTQADSA-N. The full InChI is InChI=1S/C26H35N5O7/c1-17(2)25(26(38)28-15-21(34)29-19-9-7-18(16-32)8-10-19)30-22(35)14-27-20(33)6-4-3-5-13-31-23(36)11-12-24(31)37/h7-12,17,25,32H,3-6,13-16H2,1-2H3,(H,27,33)(H,28,38)(H,29,34)(H,30,35)/t25-/m0/s1.

What are the key properties of 6-(2,5-dioxopyrrol-1-yl)-N-[2-[[(2S)-1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide?

6-(2,5-dioxopyrrol-1-yl)-N-[2-[[(2S)-1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide has a molecular weight of 529.59 g/mol, XLogP of -0.02, 15 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,5-dioxopyrrol-1-yl)-N-[2-[[(2S)-1-[[2-[4-(hydroxymethyl)anilino]-2-oxoethyl]amino]-3-methyl-1-oxobutan-2-yl]amino]-2-oxoethyl]hexanamide is sourced from PubChem (CID 167299308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).