tert-butyl 4-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-oxoethyl]amino]amino]acetyl]amino]butanoate

C32H44N6O12 — CID 155088824

About tert-butyl 4-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-oxoethyl]amino]amino]acetyl]amino]butanoate

tert-butyl 4-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-oxoethyl]amino]amino]acetyl]amino]butanoate (PubChem CID 155088824) has the molecular formula C32H44N6O12 and a molecular weight of 704.73 g/mol. Its IUPAC name is tert-butyl 4-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-oxoethyl]amino]amino]acetyl]amino]butanoate.

Molecular Properties

• Compound Name: tert-butyl 4-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-oxoethyl]amino]amino]acetyl]amino]butanoate
• PubChem CID: 155088824
• Molecular Formula: C32H44N6O12
• Molecular Weight: 704.73 g/mol
• Exact Mass: 704.30
• IUPAC Name: tert-butyl 4-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-oxoethyl]amino]amino]acetyl]amino]butanoate
• SMILES: CC(C)(C)OC(=O)CCCNC(=O)CN(C(=O)CN1C(=O)C=CC1=O)N(CC(=O)NCCCC(=O)OC(C)(C)C)C(=O)CN1C(=O)C=CC1=O
• InChI: InChI=1S/C32H44N6O12/c1-31(2,3)49-29(47)9-7-15-33-21(39)17-37(27(45)19-35-23(41)11-12-24(35)42)38(28(46)20-36-25(43)13-14-26(36)44)18-22(40)34-16-8-10-30(48)50-32(4,5)6/h11-14H,7-10,15-20H2,1-6H3,(H,33,39)(H,34,40)
• InChIKey: MAGBGLUIFRGFRA-UHFFFAOYSA-N
• XLogP: -1.12
• TPSA: 226.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	704.73
LogP ≤ 5	-1.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-oxoethyl]amino]amino]acetyl]amino]butanoate?

The IUPAC name of tert-butyl 4-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-oxoethyl]amino]amino]acetyl]amino]butanoate (CID 155088824) is tert-butyl 4-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-oxoethyl]amino]amino]acetyl]amino]butanoate.

What is the SMILES notation for tert-butyl 4-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-oxoethyl]amino]amino]acetyl]amino]butanoate?

The canonical SMILES for tert-butyl 4-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-oxoethyl]amino]amino]acetyl]amino]butanoate is CC(C)(C)OC(=O)CCCNC(=O)CN(C(=O)CN1C(=O)C=CC1=O)N(CC(=O)NCCCC(=O)OC(C)(C)C)C(=O)CN1C(=O)C=CC1=O.

What is the InChIKey of tert-butyl 4-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-oxoethyl]amino]amino]acetyl]amino]butanoate?

The InChIKey is MAGBGLUIFRGFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44N6O12/c1-31(2,3)49-29(47)9-7-15-33-21(39)17-37(27(45)19-35-23(41)11-12-24(35)42)38(28(46)20-36-25(43)13-14-26(36)44)18-22(40)34-16-8-10-30(48)50-32(4,5)6/h11-14H,7-10,15-20H2,1-6H3,(H,33,39)(H,34,40).

What are the key properties of tert-butyl 4-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-oxoethyl]amino]amino]acetyl]amino]butanoate?

tert-butyl 4-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-oxoethyl]amino]amino]acetyl]amino]butanoate has a molecular weight of 704.73 g/mol, XLogP of -1.12, 16 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[[2-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[[2-(2,5-dioxopyrrol-1-yl)acetyl]-[2-[[4-[(2-methylpropan-2-yl)oxy]-4-oxobutyl]amino]-2-oxoethyl]amino]amino]acetyl]amino]butanoate is sourced from PubChem (CID 155088824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).