tert-butyl 3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate;3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid

C38H54N10O16 — CID 158451433

About tert-butyl 3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate;3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid

tert-butyl 3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate;3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid (PubChem CID 158451433) has the molecular formula C38H54N10O16 and a molecular weight of 906.90 g/mol. Its IUPAC name is tert-butyl 3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate;3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid.

Molecular Properties

• Compound Name: tert-butyl 3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate;3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid
• PubChem CID: 158451433
• Molecular Formula: C38H54N10O16
• Molecular Weight: 906.90 g/mol
• Exact Mass: 906.37
• IUPAC Name: tert-butyl 3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate;3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid
• SMILES: CC(C)(C)OC(=O)CCNC(=O)CNC(=O)CNC(=O)CNC(=O)CCCN1C(=O)C=CC1=O.O=C(O)CCNC(=O)CNC(=O)CNC(=O)CNC(=O)CCCN1C(=O)C=CC1=O
• InChI: InChI=1S/C21H31N5O8.C17H23N5O8/c1-21(2,3)34-20(33)8-9-22-15(28)11-24-17(30)13-25-16(29)12-23-14(27)5-4-10-26-18(31)6-7-19(26)32;23-11(2-1-7-22-15(27)3-4-16(22)28)19-9-13(25)21-10-14(26)20-8-12(24)18-6-5-17(29)30/h6-7H,4-5,8-13H2,1-3H3,(H,22,28)(H,23,27)(H,24,30)(H,25,29);3-4H,1-2,5-10H2,(H,18,24)(H,19,23)(H,20,26)(H,21,25)(H,29,30)
• InChIKey: HEARXPKBRXRNEO-UHFFFAOYSA-N
• XLogP: -5.48
• TPSA: 371.16 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 15
• Rotatable Bonds: 26
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.90
LogP ≤ 5	-5.48
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate;3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid?

The IUPAC name of tert-butyl 3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate;3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid (CID 158451433) is tert-butyl 3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate;3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid.

What is the SMILES notation for tert-butyl 3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate;3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid?

The canonical SMILES for tert-butyl 3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate;3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid is CC(C)(C)OC(=O)CCNC(=O)CNC(=O)CNC(=O)CNC(=O)CCCN1C(=O)C=CC1=O.O=C(O)CCNC(=O)CNC(=O)CNC(=O)CNC(=O)CCCN1C(=O)C=CC1=O.

What is the InChIKey of tert-butyl 3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate;3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid?

The InChIKey is HEARXPKBRXRNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N5O8.C17H23N5O8/c1-21(2,3)34-20(33)8-9-22-15(28)11-24-17(30)13-25-16(29)12-23-14(27)5-4-10-26-18(31)6-7-19(26)32;23-11(2-1-7-22-15(27)3-4-16(22)28)19-9-13(25)21-10-14(26)20-8-12(24)18-6-5-17(29)30/h6-7H,4-5,8-13H2,1-3H3,(H,22,28)(H,23,27)(H,24,30)(H,25,29);3-4H,1-2,5-10H2,(H,18,24)(H,19,23)(H,20,26)(H,21,25)(H,29,30).

What are the key properties of tert-butyl 3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate;3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid?

tert-butyl 3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate;3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid has a molecular weight of 906.90 g/mol, XLogP of -5.48, 26 rotatable bonds, 9 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoate;3-[[2-[[2-[[2-[4-(2,5-dioxopyrrol-1-yl)butanoylamino]acetyl]amino]acetyl]amino]acetyl]amino]propanoic acid is sourced from PubChem (CID 158451433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).