tert-butyl 6-(2,5-dioxopyrrol-1-yl)-2-[[2-[[2-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoate

C34H49N5O9S — CID 154983941

About tert-butyl 6-(2,5-dioxopyrrol-1-yl)-2-[[2-[[2-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoate

tert-butyl 6-(2,5-dioxopyrrol-1-yl)-2-[[2-[[2-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoate (PubChem CID 154983941) has the molecular formula C34H49N5O9S and a molecular weight of 703.86 g/mol. Its IUPAC name is tert-butyl 6-(2,5-dioxopyrrol-1-yl)-2-[[2-[[2-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoate.

Molecular Properties

• Compound Name: tert-butyl 6-(2,5-dioxopyrrol-1-yl)-2-[[2-[[2-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoate
• PubChem CID: 154983941
• Molecular Formula: C34H49N5O9S
• Molecular Weight: 703.86 g/mol
• Exact Mass: 703.33
• IUPAC Name: tert-butyl 6-(2,5-dioxopyrrol-1-yl)-2-[[2-[[2-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoate
• SMILES: CSCCC(NC(=O)c1cccc(CNC(=O)OC(C)(C)C)c1)C(=O)NCC(=O)NC(CCCCN1C(=O)C=CC1=O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C34H49N5O9S/c1-33(2,3)47-31(45)25(13-8-9-17-39-27(41)14-15-28(39)42)37-26(40)21-35-30(44)24(16-18-49-7)38-29(43)23-12-10-11-22(19-23)20-36-32(46)48-34(4,5)6/h10-12,14-15,19,24-25H,8-9,13,16-18,20-21H2,1-7H3,(H,35,44)(H,36,46)(H,37,40)(H,38,43)
• InChIKey: RUZSBXVDYFABCO-UHFFFAOYSA-N
• XLogP: 2.60
• TPSA: 189.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	703.86
LogP ≤ 5	2.60
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 tert-butyl 6-(2,5-dioxopyrrol-1-yl)-2-[[2-[[2-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoate?

The IUPAC name of tert-butyl 6-(2,5-dioxopyrrol-1-yl)-2-[[2-[[2-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoate (CID 154983941) is tert-butyl 6-(2,5-dioxopyrrol-1-yl)-2-[[2-[[2-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoate.

What is the SMILES notation for tert-butyl 6-(2,5-dioxopyrrol-1-yl)-2-[[2-[[2-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoate?

The canonical SMILES for tert-butyl 6-(2,5-dioxopyrrol-1-yl)-2-[[2-[[2-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoate is CSCCC(NC(=O)c1cccc(CNC(=O)OC(C)(C)C)c1)C(=O)NCC(=O)NC(CCCCN1C(=O)C=CC1=O)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 6-(2,5-dioxopyrrol-1-yl)-2-[[2-[[2-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoate?

The InChIKey is RUZSBXVDYFABCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H49N5O9S/c1-33(2,3)47-31(45)25(13-8-9-17-39-27(41)14-15-28(39)42)37-26(40)21-35-30(44)24(16-18-49-7)38-29(43)23-12-10-11-22(19-23)20-36-32(46)48-34(4,5)6/h10-12,14-15,19,24-25H,8-9,13,16-18,20-21H2,1-7H3,(H,35,44)(H,36,46)(H,37,40)(H,38,43).

What are the key properties of tert-butyl 6-(2,5-dioxopyrrol-1-yl)-2-[[2-[[2-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoate?

tert-butyl 6-(2,5-dioxopyrrol-1-yl)-2-[[2-[[2-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoate has a molecular weight of 703.86 g/mol, XLogP of 2.60, 17 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 6-(2,5-dioxopyrrol-1-yl)-2-[[2-[[2-[[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]benzoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]hexanoate is sourced from PubChem (CID 154983941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).