(2,5-dioxopyrrolidin-1-yl) 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate

C26H31N3O6 — CID 171640006

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate
SMILESCC(C)(C)OC(=O)NCCCNc1cccc(C(C(=O)ON2C(=O)CCC2=O)c2ccccc2)c1
InChIInChI=1S/C26H31N3O6/c1-26(2,3)34-25(33)28-16-8-15-27-20-12-7-11-19(17-20)23(18-9-5-4-6-10-18)24(32)35-29-21(30)13-14-22(29)31/h4-7,9-12,17,23,27H,8,13-16H2,1-3H3,(H,28,33)
InChIKeyQAMFBXUFQMXHQZ-UHFFFAOYSA-N
MW481.55 g/mol
LogP3.75
Rot. Bonds9

About (2,5-dioxopyrrolidin-1-yl) 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate

(2,5-dioxopyrrolidin-1-yl) 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate (PubChem CID 171640006) has the molecular formula C26H31N3O6 and a molecular weight of 481.55 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate
PubChem CID171640006
Molecular FormulaC26H31N3O6
Molecular Weight481.55 g/mol
Exact Mass481.22
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate
SMILESCC(C)(C)OC(=O)NCCCNc1cccc(C(C(=O)ON2C(=O)CCC2=O)c2ccccc2)c1
InChIInChI=1S/C26H31N3O6/c1-26(2,3)34-25(33)28-16-8-15-27-20-12-7-11-19(17-20)23(18-9-5-4-6-10-18)24(32)35-29-21(30)13-14-22(29)31/h4-7,9-12,17,23,27H,8,13-16H2,1-3H3,(H,28,33)
InChIKeyQAMFBXUFQMXHQZ-UHFFFAOYSA-N
XLogP3.75
TPSA114.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.55
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (2,5-dioxopyrrolidin-1-yl) 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate with MolForge

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Related Compounds

ethyl 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate
CID 171639947
ethyl 2-[4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate
CID 171639648
methyl (2S)-2-(1,3-dihydroisoindol-2-yl)-2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]acetate
CID 176814239
(2,5-dioxopyrrolidin-1-yl) 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 138109083
4-O-benzyl 1-O-(2,5-dioxopyrrolidin-1-yl) (2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]butanedioate
CID 165035416
(2,5-dioxopyrrolidin-1-yl) (2S)-2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 122683630
(2,5-dioxopyrrolidin-1-yl) 2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 118487569
tert-butyl N-[3-(3-sulfanylanilino)propyl]carbamate
CID 163658111
(2,5-dioxopyrrolidin-1-yl) (2S,3S)-2-hydroxy-7-[(2-methylpropan-2-yl)oxycarbonylamino]-3-(phenylmethoxycarbonylamino)heptanoate
CID 130420320
tert-butyl N-[3-[3-(sulfamoylamino)anilino]propyl]carbamate
CID 103821849
tert-butyl N-(3-aminopropyl)carbamate;tert-butyl N-[3-[(2,2-diphenylacetyl)amino]propyl]carbamate;2,2-diphenylacetyl chloride
CID 159376619
N-hydroxy-2-[3-[3-(2-oxopyrrolidin-1-yl)propylamino]phenyl]-2-phenylacetamide
CID 135320225

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate (CID 171640006) is (2,5-dioxopyrrolidin-1-yl) 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate is CC(C)(C)OC(=O)NCCCNc1cccc(C(C(=O)ON2C(=O)CCC2=O)c2ccccc2)c1.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate?
The InChIKey is QAMFBXUFQMXHQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O6/c1-26(2,3)34-25(33)28-16-8-15-27-20-12-7-11-19(17-20)23(18-9-5-4-6-10-18)24(32)35-29-21(30)13-14-22(29)31/h4-7,9-12,17,23,27H,8,13-16H2,1-3H3,(H,28,33).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate?
(2,5-dioxopyrrolidin-1-yl) 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate has a molecular weight of 481.55 g/mol, XLogP of 3.75, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 2-[3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]phenyl]-2-phenylacetate is sourced from PubChem (CID 171640006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).