6-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-1-[[5-(methylamino)-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]hexanamide;formamide;[4-(methylamino)phenyl]methanol

C30H48N6O7 — CID 145050800

About 6-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-1-[[5-(methylamino)-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]hexanamide;formamide;[4-(methylamino)phenyl]methanol

6-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-1-[[5-(methylamino)-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]hexanamide;formamide;[4-(methylamino)phenyl]methanol (PubChem CID 145050800) has the molecular formula C30H48N6O7 and a molecular weight of 604.75 g/mol. Its IUPAC name is 6-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-1-[[5-(methylamino)-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]hexanamide;formamide;[4-(methylamino)phenyl]methanol.

Molecular Properties

• Compound Name: 6-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-1-[[5-(methylamino)-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]hexanamide;formamide;[4-(methylamino)phenyl]methanol
• PubChem CID: 145050800
• Molecular Formula: C30H48N6O7
• Molecular Weight: 604.75 g/mol
• Exact Mass: 604.36
• IUPAC Name: 6-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-1-[[5-(methylamino)-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]hexanamide;formamide;[4-(methylamino)phenyl]methanol
• SMILES: CNCCCC(C=O)NC(=O)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C.CNc1ccc(CO)cc1.NC=O
• InChI: InChI=1S/C21H34N4O5.C8H11NO.CH3NO/c1-15(2)20(21(30)23-16(14-26)8-7-12-22-3)24-17(27)9-5-4-6-13-25-18(28)10-11-19(25)29;1-9-8-4-2-7(6-10)3-5-8;2-1-3/h10-11,14-16,20,22H,4-9,12-13H2,1-3H3,(H,23,30)(H,24,27);2-5,9-10H,6H2,1H3;1H,(H2,2,3)
• InChIKey: SXMMMVUFPGIPTK-UHFFFAOYSA-N
• XLogP: 0.62
• TPSA: 200.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.75
LogP ≤ 5	0.62
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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-[3-methyl-1-[[5-(methylamino)-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]hexanamide;formamide;[4-(methylamino)phenyl]methanol?

The IUPAC name of 6-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-1-[[5-(methylamino)-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]hexanamide;formamide;[4-(methylamino)phenyl]methanol (CID 145050800) is 6-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-1-[[5-(methylamino)-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]hexanamide;formamide;[4-(methylamino)phenyl]methanol.

What is the SMILES notation for 6-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-1-[[5-(methylamino)-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]hexanamide;formamide;[4-(methylamino)phenyl]methanol?

The canonical SMILES for 6-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-1-[[5-(methylamino)-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]hexanamide;formamide;[4-(methylamino)phenyl]methanol is CNCCCC(C=O)NC(=O)C(NC(=O)CCCCCN1C(=O)C=CC1=O)C(C)C.CNc1ccc(CO)cc1.NC=O.

What is the InChIKey of 6-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-1-[[5-(methylamino)-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]hexanamide;formamide;[4-(methylamino)phenyl]methanol?

The InChIKey is SXMMMVUFPGIPTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O5.C8H11NO.CH3NO/c1-15(2)20(21(30)23-16(14-26)8-7-12-22-3)24-17(27)9-5-4-6-13-25-18(28)10-11-19(25)29;1-9-8-4-2-7(6-10)3-5-8;2-1-3/h10-11,14-16,20,22H,4-9,12-13H2,1-3H3,(H,23,30)(H,24,27);2-5,9-10H,6H2,1H3;1H,(H2,2,3).

What are the key properties of 6-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-1-[[5-(methylamino)-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]hexanamide;formamide;[4-(methylamino)phenyl]methanol?

6-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-1-[[5-(methylamino)-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]hexanamide;formamide;[4-(methylamino)phenyl]methanol has a molecular weight of 604.75 g/mol, XLogP of 0.62, 17 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2,5-dioxopyrrol-1-yl)-N-[3-methyl-1-[[5-(methylamino)-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]hexanamide;formamide;[4-(methylamino)phenyl]methanol is sourced from PubChem (CID 145050800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).