(2,5-dioxopyrrolidin-1-yl) 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetate

C30H27N3O7 — CID 164795128

IUPAC(2,5-dioxopyrrolidin-1-yl) 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetate
SMILESO=C(CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)ON1C(=O)CCC1=O
InChIInChI=1S/C30H27N3O7/c34-26-14-15-27(35)33(26)40-28(36)17-31-29(37)25(16-19-8-2-1-3-9-19)32-30(38)39-18-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h1-13,24-25H,14-18H2,(H,31,37)(H,32,38)/t25-/m0/s1
InChIKeyWPJNAOJTKYQIOC-VWLOTQADSA-N
MW541.56 g/mol
LogP2.86
Rot. Bonds9

About (2,5-dioxopyrrolidin-1-yl) 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetate

(2,5-dioxopyrrolidin-1-yl) 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetate (PubChem CID 164795128) has the molecular formula C30H27N3O7 and a molecular weight of 541.56 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetate
PubChem CID164795128
Molecular FormulaC30H27N3O7
Molecular Weight541.56 g/mol
Exact Mass541.18
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetate
SMILESO=C(CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)ON1C(=O)CCC1=O
InChIInChI=1S/C30H27N3O7/c34-26-14-15-27(35)33(26)40-28(36)17-31-29(37)25(16-19-8-2-1-3-9-19)32-30(38)39-18-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h1-13,24-25H,14-18H2,(H,31,37)(H,32,38)/t25-/m0/s1
InChIKeyWPJNAOJTKYQIOC-VWLOTQADSA-N
XLogP2.86
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.56
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]propanoic acid
CID 165447312
3-[[1-(2,5-dioxopyrrolidin-1-yl)oxy-1-oxo-3-sulfopropan-2-yl]amino]-2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-sulfopropanoyl]amino]-3-oxopropane-1-sulfonic acid
CID 88564207
9H-fluoren-9-ylmethyl (2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylpropanoate
CID 132525640
9H-fluoren-9-ylmethyl N-[(2S)-1-(methylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 58868035
9H-fluoren-9-ylmethyl N-[1-[[1-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]-3-hydroxypropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 10395683
(2,5-dioxopyrrolidin-1-yl) (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-naphthalen-1-ylpropanoate
CID 150626841
9H-fluoren-9-ylmethyl N-[(2R)-1-amino-1-oxo-3-phenylpropan-2-yl]carbamate
CID 2451967
(2,5-dioxopyrrolidin-1-yl) 3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 90136786
tert-butyl N-[6-[[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]amino]hexyl]carbamate
CID 131733680
tert-butyl (1R,4R)-5-[2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetyl]-2,5-diazabicyclo[2.2.2]octane-2-carboxylate
CID 176698130
1-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]cyclopropane-1-carboxylic acid
CID 165471606
methyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoate
CID 59063219

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetate (CID 164795128) is (2,5-dioxopyrrolidin-1-yl) 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetate is O=C(CNC(=O)[C@H](Cc1ccccc1)NC(=O)OCC1c2ccccc2-c2ccccc21)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetate?
The InChIKey is WPJNAOJTKYQIOC-VWLOTQADSA-N. The full InChI is InChI=1S/C30H27N3O7/c34-26-14-15-27(35)33(26)40-28(36)17-31-29(37)25(16-19-8-2-1-3-9-19)32-30(38)39-18-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h1-13,24-25H,14-18H2,(H,31,37)(H,32,38)/t25-/m0/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetate?
(2,5-dioxopyrrolidin-1-yl) 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetate has a molecular weight of 541.56 g/mol, XLogP of 2.86, 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-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-phenylpropanoyl]amino]acetate is sourced from PubChem (CID 164795128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).