(2,5-dioxopyrrolidin-1-yl) 3-[nitroso-[3-(phenylmethoxycarbonylamino)propyl]amino]propanoate

C18H22N4O7 — CID 101377988

IUPAC(2,5-dioxopyrrolidin-1-yl) 3-[nitroso-[3-(phenylmethoxycarbonylamino)propyl]amino]propanoate
SMILESO=NN(CCCNC(=O)OCc1ccccc1)CCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C18H22N4O7/c23-15-7-8-16(24)22(15)29-17(25)9-12-21(20-27)11-4-10-19-18(26)28-13-14-5-2-1-3-6-14/h1-3,5-6H,4,7-13H2,(H,19,26)
InChIKeyCHZIPJWDYKROJG-UHFFFAOYSA-N
MW406.40 g/mol
LogP1.28
Rot. Bonds11

About (2,5-dioxopyrrolidin-1-yl) 3-[nitroso-[3-(phenylmethoxycarbonylamino)propyl]amino]propanoate

(2,5-dioxopyrrolidin-1-yl) 3-[nitroso-[3-(phenylmethoxycarbonylamino)propyl]amino]propanoate (PubChem CID 101377988) has the molecular formula C18H22N4O7 and a molecular weight of 406.40 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) 3-[nitroso-[3-(phenylmethoxycarbonylamino)propyl]amino]propanoate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) 3-[nitroso-[3-(phenylmethoxycarbonylamino)propyl]amino]propanoate
PubChem CID101377988
Molecular FormulaC18H22N4O7
Molecular Weight406.40 g/mol
Exact Mass406.15
IUPAC Name(2,5-dioxopyrrolidin-1-yl) 3-[nitroso-[3-(phenylmethoxycarbonylamino)propyl]amino]propanoate
SMILESO=NN(CCCNC(=O)OCc1ccccc1)CCC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C18H22N4O7/c23-15-7-8-16(24)22(15)29-17(25)9-12-21(20-27)11-4-10-19-18(26)28-13-14-5-2-1-3-6-14/h1-3,5-6H,4,7-13H2,(H,19,26)
InChIKeyCHZIPJWDYKROJG-UHFFFAOYSA-N
XLogP1.28
TPSA134.68 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.40
LogP ≤ 51.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) (2R)-2,5-bis(phenylmethoxycarbonylamino)pentanoate
CID 129407054
benzyl N-[18-(phenylmethoxycarbonylamino)octadecyl]carbamate
CID 67828631
benzyl N-[7-(phenylmethoxycarbonylamino)heptyl]carbamate
CID 562919
5-O-(2,5-dioxopyrrolidin-1-yl) 1-O-ethyl (2S)-2-(phenylmethoxycarbonylamino)pentanedioate
CID 86734647
1-O-benzyl 4-O-[(2,5-dioxopyrrolidin-1-yl)oxycarbonyloxymethyl] butanedioate
CID 90379430
benzyl N-[3-[4-[(2,5-dioxopyrrolidin-1-yl)oxycarbonylamino]cycloheptyl]propyl]carbamate
CID 59142696
4-(2,5-dioxopyrrolidin-1-yl)oxy-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 155286862
benzyl N-[3-(diethylamino)propyl]carbamate
CID 127503567
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) 5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 138109083
(2,5-dioxopyrrolidin-1-yl) 2-[[5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]acetate
CID 88961626
benzyl N-[4-(1,3-dioxoisoindol-2-yl)oxybutyl]carbamate
CID 154666653

Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[nitroso-[3-(phenylmethoxycarbonylamino)propyl]amino]propanoate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) 3-[nitroso-[3-(phenylmethoxycarbonylamino)propyl]amino]propanoate (CID 101377988) is (2,5-dioxopyrrolidin-1-yl) 3-[nitroso-[3-(phenylmethoxycarbonylamino)propyl]amino]propanoate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) 3-[nitroso-[3-(phenylmethoxycarbonylamino)propyl]amino]propanoate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) 3-[nitroso-[3-(phenylmethoxycarbonylamino)propyl]amino]propanoate is O=NN(CCCNC(=O)OCc1ccccc1)CCC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) 3-[nitroso-[3-(phenylmethoxycarbonylamino)propyl]amino]propanoate?
The InChIKey is CHZIPJWDYKROJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O7/c23-15-7-8-16(24)22(15)29-17(25)9-12-21(20-27)11-4-10-19-18(26)28-13-14-5-2-1-3-6-14/h1-3,5-6H,4,7-13H2,(H,19,26).
What are the key properties of (2,5-dioxopyrrolidin-1-yl) 3-[nitroso-[3-(phenylmethoxycarbonylamino)propyl]amino]propanoate?
(2,5-dioxopyrrolidin-1-yl) 3-[nitroso-[3-(phenylmethoxycarbonylamino)propyl]amino]propanoate has a molecular weight of 406.40 g/mol, XLogP of 1.28, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) 3-[nitroso-[3-(phenylmethoxycarbonylamino)propyl]amino]propanoate is sourced from PubChem (CID 101377988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).