[4-[[(2S,5R)-5-[[2-[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)ethoxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate

C36H55N5O9 — CID 158056526

About [4-[[(2S,5R)-5-[[2-[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)ethoxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate

[4-[[(2S,5R)-5-[[2-[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)ethoxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate (PubChem CID 158056526) has the molecular formula C36H55N5O9 and a molecular weight of 701.86 g/mol. Its IUPAC name is [4-[[(2S,5R)-5-[[2-[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)ethoxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[[(2S,5R)-5-[[2-[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)ethoxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
• PubChem CID: 158056526
• Molecular Formula: C36H55N5O9
• Molecular Weight: 701.86 g/mol
• Exact Mass: 701.40
• IUPAC Name: [4-[[(2S,5R)-5-[[2-[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)ethoxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate
• SMILES: CC(C)[C@@H](NC(=O)COCCN1C(=O)CC(C(C)(C)C)C1=O)C(=O)C[C@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1
• InChI: InChI=1S/C36H55N5O9/c1-22(2)30(40-28(43)21-49-17-16-41-29(44)19-26(32(41)46)35(3,4)5)27(42)18-24(10-9-15-38-34(37)48)31(45)39-25-13-11-23(12-14-25)20-50-33(47)36(6,7)8/h11-14,22,24,26,30H,9-10,15-21H2,1-8H3,(H,39,45)(H,40,43)(H3,37,38,48)/t24-,26?,30+/m0/s1
• InChIKey: FWOJNSIHZZHEAF-CQIPNHDBSA-N
• XLogP: 3.32
• TPSA: 203.30 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	701.86
LogP ≤ 5	3.32
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

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 [4-[[(2S,5R)-5-[[2-[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)ethoxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [4-[[(2S,5R)-5-[[2-[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)ethoxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate (CID 158056526) is [4-[[(2S,5R)-5-[[2-[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)ethoxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [4-[[(2S,5R)-5-[[2-[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)ethoxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [4-[[(2S,5R)-5-[[2-[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)ethoxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate is CC(C)[C@@H](NC(=O)COCCN1C(=O)CC(C(C)(C)C)C1=O)C(=O)C[C@H](CCCNC(N)=O)C(=O)Nc1ccc(COC(=O)C(C)(C)C)cc1.

What is the InChIKey of [4-[[(2S,5R)-5-[[2-[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)ethoxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

The InChIKey is FWOJNSIHZZHEAF-CQIPNHDBSA-N. The full InChI is InChI=1S/C36H55N5O9/c1-22(2)30(40-28(43)21-49-17-16-41-29(44)19-26(32(41)46)35(3,4)5)27(42)18-24(10-9-15-38-34(37)48)31(45)39-25-13-11-23(12-14-25)20-50-33(47)36(6,7)8/h11-14,22,24,26,30H,9-10,15-21H2,1-8H3,(H,39,45)(H,40,43)(H3,37,38,48)/t24-,26?,30+/m0/s1.

What are the key properties of [4-[[(2S,5R)-5-[[2-[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)ethoxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate?

[4-[[(2S,5R)-5-[[2-[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)ethoxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate has a molecular weight of 701.86 g/mol, XLogP of 3.32, 18 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[(2S,5R)-5-[[2-[2-(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)ethoxy]acetyl]amino]-2-[3-(carbamoylamino)propyl]-6-methyl-4-oxoheptanoyl]amino]phenyl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 158056526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).