2-[1-methoxy-4-methyl-3-[methyl-[3-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]pentyl]-N-[4-(methylamino)-3,4-dioxo-1-phenylbutan-2-yl]-1,3-thiazole-4-carboxamide

C32H48N6O6S — CID 123648153

About 2-[1-methoxy-4-methyl-3-[methyl-[3-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]pentyl]-N-[4-(methylamino)-3,4-dioxo-1-phenylbutan-2-yl]-1,3-thiazole-4-carboxamide

2-[1-methoxy-4-methyl-3-[methyl-[3-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]pentyl]-N-[4-(methylamino)-3,4-dioxo-1-phenylbutan-2-yl]-1,3-thiazole-4-carboxamide (PubChem CID 123648153) has the molecular formula C32H48N6O6S and a molecular weight of 644.84 g/mol. Its IUPAC name is 2-[1-methoxy-4-methyl-3-[methyl-[3-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]pentyl]-N-[4-(methylamino)-3,4-dioxo-1-phenylbutan-2-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[1-methoxy-4-methyl-3-[methyl-[3-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]pentyl]-N-[4-(methylamino)-3,4-dioxo-1-phenylbutan-2-yl]-1,3-thiazole-4-carboxamide
• PubChem CID: 123648153
• Molecular Formula: C32H48N6O6S
• Molecular Weight: 644.84 g/mol
• Exact Mass: 644.34
• IUPAC Name: 2-[1-methoxy-4-methyl-3-[methyl-[3-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]pentyl]-N-[4-(methylamino)-3,4-dioxo-1-phenylbutan-2-yl]-1,3-thiazole-4-carboxamide
• SMILES: CCC(C)C(NC(=O)CNC)C(=O)N(C)C(CC(OC)c1nc(C(=O)NC(Cc2ccccc2)C(=O)C(=O)NC)cs1)C(C)C
• InChI: InChI=1S/C32H48N6O6S/c1-9-20(4)27(37-26(39)17-33-5)32(43)38(7)24(19(2)3)16-25(44-8)31-36-23(18-45-31)29(41)35-22(28(40)30(42)34-6)15-21-13-11-10-12-14-21/h10-14,18-20,22,24-25,27,33H,9,15-17H2,1-8H3,(H,34,42)(H,35,41)(H,37,39)
• InChIKey: SCZSEJUKFARERC-UHFFFAOYSA-N
• XLogP: 2.11
• TPSA: 158.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	644.84
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[1-methoxy-4-methyl-3-[methyl-[3-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]pentyl]-N-[4-(methylamino)-3,4-dioxo-1-phenylbutan-2-yl]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[1-methoxy-4-methyl-3-[methyl-[3-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]pentyl]-N-[4-(methylamino)-3,4-dioxo-1-phenylbutan-2-yl]-1,3-thiazole-4-carboxamide (CID 123648153) is 2-[1-methoxy-4-methyl-3-[methyl-[3-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]pentyl]-N-[4-(methylamino)-3,4-dioxo-1-phenylbutan-2-yl]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[1-methoxy-4-methyl-3-[methyl-[3-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]pentyl]-N-[4-(methylamino)-3,4-dioxo-1-phenylbutan-2-yl]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[1-methoxy-4-methyl-3-[methyl-[3-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]pentyl]-N-[4-(methylamino)-3,4-dioxo-1-phenylbutan-2-yl]-1,3-thiazole-4-carboxamide is CCC(C)C(NC(=O)CNC)C(=O)N(C)C(CC(OC)c1nc(C(=O)NC(Cc2ccccc2)C(=O)C(=O)NC)cs1)C(C)C.

What is the InChIKey of 2-[1-methoxy-4-methyl-3-[methyl-[3-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]pentyl]-N-[4-(methylamino)-3,4-dioxo-1-phenylbutan-2-yl]-1,3-thiazole-4-carboxamide?

The InChIKey is SCZSEJUKFARERC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H48N6O6S/c1-9-20(4)27(37-26(39)17-33-5)32(43)38(7)24(19(2)3)16-25(44-8)31-36-23(18-45-31)29(41)35-22(28(40)30(42)34-6)15-21-13-11-10-12-14-21/h10-14,18-20,22,24-25,27,33H,9,15-17H2,1-8H3,(H,34,42)(H,35,41)(H,37,39).

What are the key properties of 2-[1-methoxy-4-methyl-3-[methyl-[3-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]pentyl]-N-[4-(methylamino)-3,4-dioxo-1-phenylbutan-2-yl]-1,3-thiazole-4-carboxamide?

2-[1-methoxy-4-methyl-3-[methyl-[3-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]pentyl]-N-[4-(methylamino)-3,4-dioxo-1-phenylbutan-2-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 644.84 g/mol, XLogP of 2.11, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-methoxy-4-methyl-3-[methyl-[3-methyl-2-[[2-(methylamino)acetyl]amino]pentanoyl]amino]pentyl]-N-[4-(methylamino)-3,4-dioxo-1-phenylbutan-2-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 123648153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).