(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[3-[[1-(4-ethanimidoylphenoxy)-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;6-(2,5-dioxopyrrol-1-yl)hexanamide

C58H90N8O10 — CID 142183663

About (2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[3-[[1-(4-ethanimidoylphenoxy)-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;6-(2,5-dioxopyrrol-1-yl)hexanamide

(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[3-[[1-(4-ethanimidoylphenoxy)-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;6-(2,5-dioxopyrrol-1-yl)hexanamide (PubChem CID 142183663) has the molecular formula C58H90N8O10 and a molecular weight of 1059.40 g/mol. Its IUPAC name is (2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[3-[[1-(4-ethanimidoylphenoxy)-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;6-(2,5-dioxopyrrol-1-yl)hexanamide.

Molecular Properties

• Compound Name: (2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[3-[[1-(4-ethanimidoylphenoxy)-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;6-(2,5-dioxopyrrol-1-yl)hexanamide
• PubChem CID: 142183663
• Molecular Formula: C58H90N8O10
• Molecular Weight: 1059.40 g/mol
• Exact Mass: 1058.68
• IUPAC Name: (2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[3-[[1-(4-ethanimidoylphenoxy)-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;6-(2,5-dioxopyrrol-1-yl)hexanamide
• SMILES: NC(=O)CCCCCN1C(=O)C=CC1=O.[H]/N=C(\C)c1ccc(OCC(Cc2ccccc2)NC(=O)C(C)C(OC)C2CCCN2C(=O)CC(OC)C(C(C)CC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)C)C(C)C)cc1
• InChI: InChI=1S/C48H76N6O7.C10H14N2O3/c1-14-32(6)44(53(11)48(58)42(30(2)3)51-47(57)43(31(4)5)52(9)10)40(59-12)28-41(55)54-26-18-21-39(54)45(60-13)33(7)46(56)50-37(27-35-19-16-15-17-20-35)29-61-38-24-22-36(23-25-38)34(8)49;11-8(13)4-2-1-3-7-12-9(14)5-6-10(12)15/h15-17,19-20,22-25,30-33,37,39-40,42-45,49H,14,18,21,26-29H2,1-13H3,(H,50,56)(H,51,57);5-6H,1-4,7H2,(H2,11,13)/b49-34+;/t32?,33?,37?,39?,40?,42-,43?,44?,45?;/m0./s1
• InChIKey: TWYRFUQBSWPRDX-LMMIAPNMSA-N
• XLogP: 5.79
• TPSA: 234.07 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 30
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1059.40
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[3-[[1-(4-ethanimidoylphenoxy)-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;6-(2,5-dioxopyrrol-1-yl)hexanamide?

The IUPAC name of (2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[3-[[1-(4-ethanimidoylphenoxy)-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;6-(2,5-dioxopyrrol-1-yl)hexanamide (CID 142183663) is (2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[3-[[1-(4-ethanimidoylphenoxy)-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;6-(2,5-dioxopyrrol-1-yl)hexanamide.

What is the SMILES notation for (2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[3-[[1-(4-ethanimidoylphenoxy)-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;6-(2,5-dioxopyrrol-1-yl)hexanamide?

The canonical SMILES for (2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[3-[[1-(4-ethanimidoylphenoxy)-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;6-(2,5-dioxopyrrol-1-yl)hexanamide is NC(=O)CCCCCN1C(=O)C=CC1=O.[H]/N=C(\C)c1ccc(OCC(Cc2ccccc2)NC(=O)C(C)C(OC)C2CCCN2C(=O)CC(OC)C(C(C)CC)N(C)C(=O)[C@@H](NC(=O)C(C(C)C)N(C)C)C(C)C)cc1.

What is the InChIKey of (2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[3-[[1-(4-ethanimidoylphenoxy)-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;6-(2,5-dioxopyrrol-1-yl)hexanamide?

The InChIKey is TWYRFUQBSWPRDX-LMMIAPNMSA-N. The full InChI is InChI=1S/C48H76N6O7.C10H14N2O3/c1-14-32(6)44(53(11)48(58)42(30(2)3)51-47(57)43(31(4)5)52(9)10)40(59-12)28-41(55)54-26-18-21-39(54)45(60-13)33(7)46(56)50-37(27-35-19-16-15-17-20-35)29-61-38-24-22-36(23-25-38)34(8)49;11-8(13)4-2-1-3-7-12-9(14)5-6-10(12)15/h15-17,19-20,22-25,30-33,37,39-40,42-45,49H,14,18,21,26-29H2,1-13H3,(H,50,56)(H,51,57);5-6H,1-4,7H2,(H2,11,13)/b49-34+;/t32?,33?,37?,39?,40?,42-,43?,44?,45?;/m0./s1.

What are the key properties of (2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[3-[[1-(4-ethanimidoylphenoxy)-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;6-(2,5-dioxopyrrol-1-yl)hexanamide?

(2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[3-[[1-(4-ethanimidoylphenoxy)-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;6-(2,5-dioxopyrrol-1-yl)hexanamide has a molecular weight of 1059.40 g/mol, XLogP of 5.79, 30 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-N-[1-[2-[3-[[1-(4-ethanimidoylphenoxy)-3-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N,3-dimethylbutanamide;6-(2,5-dioxopyrrol-1-yl)hexanamide is sourced from PubChem (CID 142183663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).