[4-[[2-[[1-[5-(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate

C29H40N4O8 — CID 166774141

IUPAC[4-[[2-[[1-[5-(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate
SMILESCCC(C)C1CC(=O)N(CCCCCNC(=O)C2(C(=O)NCC(=O)Nc3ccc(COC(=O)O)cc3)CCC2)C1=O
InChIInChI=1S/C29H40N4O8/c1-3-19(2)22-16-24(35)33(25(22)36)15-6-4-5-14-30-26(37)29(12-7-13-29)27(38)31-17-23(34)32-21-10-8-20(9-11-21)18-41-28(39)40/h8-11,19,22H,3-7,12-18H2,1-2H3,(H,30,37)(H,31,38)(H,32,34)(H,39,40)
InChIKeyXETSQQFYBNSGLU-UHFFFAOYSA-N
MW572.66 g/mol
LogP2.81
Rot. Bonds15

About [4-[[2-[[1-[5-(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate

[4-[[2-[[1-[5-(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate (PubChem CID 166774141) has the molecular formula C29H40N4O8 and a molecular weight of 572.66 g/mol. Its IUPAC name is [4-[[2-[[1-[5-(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate.

Molecular Properties

Compound Name[4-[[2-[[1-[5-(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate
PubChem CID166774141
Molecular FormulaC29H40N4O8
Molecular Weight572.66 g/mol
Exact Mass572.28
IUPAC Name[4-[[2-[[1-[5-(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate
SMILESCCC(C)C1CC(=O)N(CCCCCNC(=O)C2(C(=O)NCC(=O)Nc3ccc(COC(=O)O)cc3)CCC2)C1=O
InChIInChI=1S/C29H40N4O8/c1-3-19(2)22-16-24(35)33(25(22)36)15-6-4-5-14-30-26(37)29(12-7-13-29)27(38)31-17-23(34)32-21-10-8-20(9-11-21)18-41-28(39)40/h8-11,19,22H,3-7,12-18H2,1-2H3,(H,30,37)(H,31,38)(H,32,34)(H,39,40)
InChIKeyXETSQQFYBNSGLU-UHFFFAOYSA-N
XLogP2.81
TPSA171.21 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.66
LogP ≤ 52.81
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze [4-[[2-[[1-[5-(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [4-[[2-[[1-[5-(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate?
The IUPAC name of [4-[[2-[[1-[5-(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate (CID 166774141) is [4-[[2-[[1-[5-(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate.
What is the SMILES notation for [4-[[2-[[1-[5-(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate?
The canonical SMILES for [4-[[2-[[1-[5-(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate is CCC(C)C1CC(=O)N(CCCCCNC(=O)C2(C(=O)NCC(=O)Nc3ccc(COC(=O)O)cc3)CCC2)C1=O.
What is the InChIKey of [4-[[2-[[1-[5-(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate?
The InChIKey is XETSQQFYBNSGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H40N4O8/c1-3-19(2)22-16-24(35)33(25(22)36)15-6-4-5-14-30-26(37)29(12-7-13-29)27(38)31-17-23(34)32-21-10-8-20(9-11-21)18-41-28(39)40/h8-11,19,22H,3-7,12-18H2,1-2H3,(H,30,37)(H,31,38)(H,32,34)(H,39,40).
What are the key properties of [4-[[2-[[1-[5-(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate?
[4-[[2-[[1-[5-(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate has a molecular weight of 572.66 g/mol, XLogP of 2.81, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-[[1-[5-(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)pentylcarbamoyl]cyclobutanecarbonyl]amino]acetyl]amino]phenyl]methyl hydrogen carbonate is sourced from PubChem (CID 166774141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).