methyl 5-(benzhydrylcarbamoylamino)-4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoate

C28H25N3O6 — CID 2850261

IUPACmethyl 5-(benzhydrylcarbamoylamino)-4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoate
SMILESCOC(=O)CCC(C(=O)NC(=O)NC(c1ccccc1)c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H25N3O6/c1-37-23(32)17-16-22(31-26(34)20-14-8-9-15-21(20)27(31)35)25(33)30-28(36)29-24(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-15,22,24H,16-17H2,1H3,(H2,29,30,33,36)
InChIKeyYPBKALGVLBNJNL-UHFFFAOYSA-N
MW499.52 g/mol
LogP3.22
Rot. Bonds8

About methyl 5-(benzhydrylcarbamoylamino)-4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoate

methyl 5-(benzhydrylcarbamoylamino)-4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoate (PubChem CID 2850261) has the molecular formula C28H25N3O6 and a molecular weight of 499.52 g/mol. Its IUPAC name is methyl 5-(benzhydrylcarbamoylamino)-4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoate.

Molecular Properties

Compound Namemethyl 5-(benzhydrylcarbamoylamino)-4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoate
PubChem CID2850261
Molecular FormulaC28H25N3O6
Molecular Weight499.52 g/mol
Exact Mass499.17
IUPAC Namemethyl 5-(benzhydrylcarbamoylamino)-4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoate
SMILESCOC(=O)CCC(C(=O)NC(=O)NC(c1ccccc1)c1ccccc1)N1C(=O)c2ccccc2C1=O
InChIInChI=1S/C28H25N3O6/c1-37-23(32)17-16-22(31-26(34)20-14-8-9-15-21(20)27(31)35)25(33)30-28(36)29-24(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-15,22,24H,16-17H2,1H3,(H2,29,30,33,36)
InChIKeyYPBKALGVLBNJNL-UHFFFAOYSA-N
XLogP3.22
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.52
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-(1,3-dioxoisoindol-2-yl)-5-ethoxy-5-oxopentanoic acid
CID 18640718
2-(1,3-dioxoisoindol-2-yl)-5-ethoxy-5-oxopentanoic acid
CID 19812261
methyl 4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoate
CID 170747823
N-(benzhydrylcarbamoyl)-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 23993693
2-[[(2S)-2-amino-2-phenylacetyl]amino]-5-methoxy-5-oxopentanoic acid
CID 104898298
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methoxybutanoic acid
CID 102042590
methyl (2S)-2-(1,3-dioxoisoindol-2-yl)-4-hydroxybutanoate
CID 11139950
(2R)-2-(1,3-dioxoisoindol-2-yl)-4-methylsulfanyl-N-[(1S)-1-phenylethyl]butanamide
CID 7945542
2,2-bis(1,3-dioxoisoindol-2-yl)-N-[(1S)-1-phenylethyl]acetamide
CID 14542722
(2S)-2-benzamido-5-methoxy-5-oxopentanoic acid
CID 10923432
methyl 5,5-diphenylpentanoate
CID 10923549
1-benzhydryl-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]urea
CID 108874846

Frequently Asked Questions

What is the IUPAC name of methyl 5-(benzhydrylcarbamoylamino)-4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoate?
The IUPAC name of methyl 5-(benzhydrylcarbamoylamino)-4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoate (CID 2850261) is methyl 5-(benzhydrylcarbamoylamino)-4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoate.
What is the SMILES notation for methyl 5-(benzhydrylcarbamoylamino)-4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoate?
The canonical SMILES for methyl 5-(benzhydrylcarbamoylamino)-4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoate is COC(=O)CCC(C(=O)NC(=O)NC(c1ccccc1)c1ccccc1)N1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 5-(benzhydrylcarbamoylamino)-4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoate?
The InChIKey is YPBKALGVLBNJNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O6/c1-37-23(32)17-16-22(31-26(34)20-14-8-9-15-21(20)27(31)35)25(33)30-28(36)29-24(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-15,22,24H,16-17H2,1H3,(H2,29,30,33,36).
What are the key properties of methyl 5-(benzhydrylcarbamoylamino)-4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoate?
methyl 5-(benzhydrylcarbamoylamino)-4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoate has a molecular weight of 499.52 g/mol, XLogP of 3.22, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-(benzhydrylcarbamoylamino)-4-(1,3-dioxoisoindol-2-yl)-5-oxopentanoate is sourced from PubChem (CID 2850261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).