[4-[2-[[3-methyl-2-[4-(3-methylbutoxy)pentanoylamino]butanoyl]amino]propanoylamino]phenyl]methyl N-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethyl]carbamate

C33H51N5O8 — CID 176948646

About [4-[2-[[3-methyl-2-[4-(3-methylbutoxy)pentanoylamino]butanoyl]amino]propanoylamino]phenyl]methyl N-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethyl]carbamate

[4-[2-[[3-methyl-2-[4-(3-methylbutoxy)pentanoylamino]butanoyl]amino]propanoylamino]phenyl]methyl N-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethyl]carbamate (PubChem CID 176948646) has the molecular formula C33H51N5O8 and a molecular weight of 645.80 g/mol. Its IUPAC name is [4-[2-[[3-methyl-2-[4-(3-methylbutoxy)pentanoylamino]butanoyl]amino]propanoylamino]phenyl]methyl N-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethyl]carbamate.

Molecular Properties

• Compound Name: [4-[2-[[3-methyl-2-[4-(3-methylbutoxy)pentanoylamino]butanoyl]amino]propanoylamino]phenyl]methyl N-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethyl]carbamate
• PubChem CID: 176948646
• Molecular Formula: C33H51N5O8
• Molecular Weight: 645.80 g/mol
• Exact Mass: 645.37
• IUPAC Name: [4-[2-[[3-methyl-2-[4-(3-methylbutoxy)pentanoylamino]butanoyl]amino]propanoylamino]phenyl]methyl N-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethyl]carbamate
• SMILES: CC(C)CCOC(C)CCC(=O)NC(C(=O)NC(C)C(=O)Nc1ccc(COC(=O)NCCN2C(=O)CC(C)C2=O)cc1)C(C)C
• InChI: InChI=1S/C33H51N5O8/c1-20(2)14-17-45-23(6)8-13-27(39)37-29(21(3)4)31(42)35-24(7)30(41)36-26-11-9-25(10-12-26)19-46-33(44)34-15-16-38-28(40)18-22(5)32(38)43/h9-12,20-24,29H,8,13-19H2,1-7H3,(H,34,44)(H,35,42)(H,36,41)(H,37,39)
• InChIKey: PCXZBVJJKMZCEM-UHFFFAOYSA-N
• XLogP: 3.12
• TPSA: 172.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	645.80
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[2-[[3-methyl-2-[4-(3-methylbutoxy)pentanoylamino]butanoyl]amino]propanoylamino]phenyl]methyl N-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethyl]carbamate?

The IUPAC name of [4-[2-[[3-methyl-2-[4-(3-methylbutoxy)pentanoylamino]butanoyl]amino]propanoylamino]phenyl]methyl N-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethyl]carbamate (CID 176948646) is [4-[2-[[3-methyl-2-[4-(3-methylbutoxy)pentanoylamino]butanoyl]amino]propanoylamino]phenyl]methyl N-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethyl]carbamate.

What is the SMILES notation for [4-[2-[[3-methyl-2-[4-(3-methylbutoxy)pentanoylamino]butanoyl]amino]propanoylamino]phenyl]methyl N-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethyl]carbamate?

The canonical SMILES for [4-[2-[[3-methyl-2-[4-(3-methylbutoxy)pentanoylamino]butanoyl]amino]propanoylamino]phenyl]methyl N-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethyl]carbamate is CC(C)CCOC(C)CCC(=O)NC(C(=O)NC(C)C(=O)Nc1ccc(COC(=O)NCCN2C(=O)CC(C)C2=O)cc1)C(C)C.

What is the InChIKey of [4-[2-[[3-methyl-2-[4-(3-methylbutoxy)pentanoylamino]butanoyl]amino]propanoylamino]phenyl]methyl N-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethyl]carbamate?

The InChIKey is PCXZBVJJKMZCEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H51N5O8/c1-20(2)14-17-45-23(6)8-13-27(39)37-29(21(3)4)31(42)35-24(7)30(41)36-26-11-9-25(10-12-26)19-46-33(44)34-15-16-38-28(40)18-22(5)32(38)43/h9-12,20-24,29H,8,13-19H2,1-7H3,(H,34,44)(H,35,42)(H,36,41)(H,37,39).

What are the key properties of [4-[2-[[3-methyl-2-[4-(3-methylbutoxy)pentanoylamino]butanoyl]amino]propanoylamino]phenyl]methyl N-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethyl]carbamate?

[4-[2-[[3-methyl-2-[4-(3-methylbutoxy)pentanoylamino]butanoyl]amino]propanoylamino]phenyl]methyl N-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethyl]carbamate has a molecular weight of 645.80 g/mol, XLogP of 3.12, 18 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-[[3-methyl-2-[4-(3-methylbutoxy)pentanoylamino]butanoyl]amino]propanoylamino]phenyl]methyl N-[2-(3-methyl-2,5-dioxopyrrolidin-1-yl)ethyl]carbamate is sourced from PubChem (CID 176948646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).