[4-[[2-[[2-[[4-[1-(2,5-dioxopyrrol-1-yl)-2-methylpropan-2-yl]oxy-2,2-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]carbamoyl]phenyl]methyl hydrogen carbonate

C40H61N5O12 — CID 176918676

About [4-[[2-[[2-[[4-[1-(2,5-dioxopyrrol-1-yl)-2-methylpropan-2-yl]oxy-2,2-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]carbamoyl]phenyl]methyl hydrogen carbonate

[4-[[2-[[2-[[4-[1-(2,5-dioxopyrrol-1-yl)-2-methylpropan-2-yl]oxy-2,2-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]carbamoyl]phenyl]methyl hydrogen carbonate (PubChem CID 176918676) has the molecular formula C40H61N5O12 and a molecular weight of 803.95 g/mol. Its IUPAC name is [4-[[2-[[2-[[4-[1-(2,5-dioxopyrrol-1-yl)-2-methylpropan-2-yl]oxy-2,2-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]carbamoyl]phenyl]methyl hydrogen carbonate.

Molecular Properties

• Compound Name: [4-[[2-[[2-[[4-[1-(2,5-dioxopyrrol-1-yl)-2-methylpropan-2-yl]oxy-2,2-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]carbamoyl]phenyl]methyl hydrogen carbonate
• PubChem CID: 176918676
• Molecular Formula: C40H61N5O12
• Molecular Weight: 803.95 g/mol
• Exact Mass: 803.43
• IUPAC Name: [4-[[2-[[2-[[4-[1-(2,5-dioxopyrrol-1-yl)-2-methylpropan-2-yl]oxy-2,2-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]carbamoyl]phenyl]methyl hydrogen carbonate
• SMILES: COC(C)(C)CCOC(C)(C)CNC(=O)c1cc(NC(=O)CNC(=O)C(NC(=O)C(C)(C)CCOC(C)(C)CN2C(=O)C=CC2=O)C(C)C)ccc1COC(=O)O
• InChI: InChI=1S/C40H61N5O12/c1-25(2)32(44-35(51)37(3,4)16-18-57-40(9,10)24-45-30(47)14-15-31(45)48)34(50)41-21-29(46)43-27-13-12-26(22-55-36(52)53)28(20-27)33(49)42-23-39(7,8)56-19-17-38(5,6)54-11/h12-15,20,25,32H,16-19,21-24H2,1-11H3,(H,41,50)(H,42,49)(H,43,46)(H,44,51)(H,52,53)
• InChIKey: ZRLOKABFAZOCLY-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 228.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	803.95
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[2-[[4-[1-(2,5-dioxopyrrol-1-yl)-2-methylpropan-2-yl]oxy-2,2-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]carbamoyl]phenyl]methyl hydrogen carbonate?

The IUPAC name of [4-[[2-[[2-[[4-[1-(2,5-dioxopyrrol-1-yl)-2-methylpropan-2-yl]oxy-2,2-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]carbamoyl]phenyl]methyl hydrogen carbonate (CID 176918676) is [4-[[2-[[2-[[4-[1-(2,5-dioxopyrrol-1-yl)-2-methylpropan-2-yl]oxy-2,2-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]carbamoyl]phenyl]methyl hydrogen carbonate.

What is the SMILES notation for [4-[[2-[[2-[[4-[1-(2,5-dioxopyrrol-1-yl)-2-methylpropan-2-yl]oxy-2,2-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]carbamoyl]phenyl]methyl hydrogen carbonate?

The canonical SMILES for [4-[[2-[[2-[[4-[1-(2,5-dioxopyrrol-1-yl)-2-methylpropan-2-yl]oxy-2,2-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]carbamoyl]phenyl]methyl hydrogen carbonate is COC(C)(C)CCOC(C)(C)CNC(=O)c1cc(NC(=O)CNC(=O)C(NC(=O)C(C)(C)CCOC(C)(C)CN2C(=O)C=CC2=O)C(C)C)ccc1COC(=O)O.

What is the InChIKey of [4-[[2-[[2-[[4-[1-(2,5-dioxopyrrol-1-yl)-2-methylpropan-2-yl]oxy-2,2-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]carbamoyl]phenyl]methyl hydrogen carbonate?

The InChIKey is ZRLOKABFAZOCLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H61N5O12/c1-25(2)32(44-35(51)37(3,4)16-18-57-40(9,10)24-45-30(47)14-15-31(45)48)34(50)41-21-29(46)43-27-13-12-26(22-55-36(52)53)28(20-27)33(49)42-23-39(7,8)56-19-17-38(5,6)54-11/h12-15,20,25,32H,16-19,21-24H2,1-11H3,(H,41,50)(H,42,49)(H,43,46)(H,44,51)(H,52,53).

What are the key properties of [4-[[2-[[2-[[4-[1-(2,5-dioxopyrrol-1-yl)-2-methylpropan-2-yl]oxy-2,2-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]carbamoyl]phenyl]methyl hydrogen carbonate?

[4-[[2-[[2-[[4-[1-(2,5-dioxopyrrol-1-yl)-2-methylpropan-2-yl]oxy-2,2-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]carbamoyl]phenyl]methyl hydrogen carbonate has a molecular weight of 803.95 g/mol, XLogP of 3.55, 23 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-[[2-[[4-[1-(2,5-dioxopyrrol-1-yl)-2-methylpropan-2-yl]oxy-2,2-dimethylbutanoyl]amino]-3-methylbutanoyl]amino]acetyl]amino]-2-[[2-(3-methoxy-3-methylbutoxy)-2-methylpropyl]carbamoyl]phenyl]methyl hydrogen carbonate is sourced from PubChem (CID 176918676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).