[2-[3-(aziridin-1-yl)propanoyloxyamino]-2-[3-(aziridin-1-yl)propanoyloxymethyl]-3-hydroxypropyl] 3-(aziridin-1-yl)propanoate

C19H32N4O7 — CID 118685314

IUPAC[2-[3-(aziridin-1-yl)propanoyloxyamino]-2-[3-(aziridin-1-yl)propanoyloxymethyl]-3-hydroxypropyl] 3-(aziridin-1-yl)propanoate
SMILESO=C(CCN1CC1)OCC(CO)(COC(=O)CCN1CC1)NOC(=O)CCN1CC1
InChIInChI=1S/C19H32N4O7/c24-13-19(14-28-16(25)1-4-21-7-8-21,15-29-17(26)2-5-22-9-10-22)20-30-18(27)3-6-23-11-12-23/h20,24H,1-15H2
InChIKeyUYBLXBHOVQOXBY-UHFFFAOYSA-N
MW428.49 g/mol
LogP-2.03
Rot. Bonds16

About [2-[3-(aziridin-1-yl)propanoyloxyamino]-2-[3-(aziridin-1-yl)propanoyloxymethyl]-3-hydroxypropyl] 3-(aziridin-1-yl)propanoate

[2-[3-(aziridin-1-yl)propanoyloxyamino]-2-[3-(aziridin-1-yl)propanoyloxymethyl]-3-hydroxypropyl] 3-(aziridin-1-yl)propanoate (PubChem CID 118685314) has the molecular formula C19H32N4O7 and a molecular weight of 428.49 g/mol. Its IUPAC name is [2-[3-(aziridin-1-yl)propanoyloxyamino]-2-[3-(aziridin-1-yl)propanoyloxymethyl]-3-hydroxypropyl] 3-(aziridin-1-yl)propanoate.

Molecular Properties

Compound Name[2-[3-(aziridin-1-yl)propanoyloxyamino]-2-[3-(aziridin-1-yl)propanoyloxymethyl]-3-hydroxypropyl] 3-(aziridin-1-yl)propanoate
PubChem CID118685314
Molecular FormulaC19H32N4O7
Molecular Weight428.49 g/mol
Exact Mass428.23
IUPAC Name[2-[3-(aziridin-1-yl)propanoyloxyamino]-2-[3-(aziridin-1-yl)propanoyloxymethyl]-3-hydroxypropyl] 3-(aziridin-1-yl)propanoate
SMILESO=C(CCN1CC1)OCC(CO)(COC(=O)CCN1CC1)NOC(=O)CCN1CC1
InChIInChI=1S/C19H32N4O7/c24-13-19(14-28-16(25)1-4-21-7-8-21,15-29-17(26)2-5-22-9-10-22)20-30-18(27)3-6-23-11-12-23/h20,24H,1-15H2
InChIKeyUYBLXBHOVQOXBY-UHFFFAOYSA-N
XLogP-2.03
TPSA120.19 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.49
LogP ≤ 5-2.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2,2-dimethylbutyl 3-(aziridin-1-yl)propanoate
CID 173358010
3-hydroxypropyl 3-(aziridin-1-yl)propanoate
CID 20582016
[3-hydroxy-2,2-bis(hydroxymethyl)propyl] 4-[4-(2-hydroxyethyl)piperazin-1-yl]butanoate
CID 177180290
[2,2-bis[3-(1,4,7,10,13-pentaoxa-16-azacyclooctadec-16-yl)propanoyloxymethyl]-3-[3-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propanoyloxy]propyl] 3-(1,4,7,10-tetraoxa-13-azacyclopentadec-13-yl)propanoate
CID 102466071
hydrazinyl 3-(4-methylpiperidin-1-yl)propanoate
CID 66337111
hydrazinyl 3-[3-(trifluoromethyl)piperidin-1-yl]propanoate
CID 66337320
hydroxymethyl 3-morpholin-4-ylpropanoate
CID 166468401
[2-ethyl-2-(3-piperazin-1-ylpropanoyloxymethyl)butyl] 3-piperazin-1-ylpropanoate
CID 143370344
ethyl 3-[4-(trifluoromethyl)piperazin-1-yl]propanoate
CID 174410956
[(2S)-2,3-dihydroxypropyl] 3-pyrrolidin-1-ylpropanoate
CID 164815639
methyl 3-(4-methyl-1,4-diazepan-1-yl)propanoate
CID 25219281
methyl 3-[4-(3-pyrrolidin-1-ylpropyl)piperazin-1-yl]propanoate
CID 115537132

Frequently Asked Questions

What is the IUPAC name of [2-[3-(aziridin-1-yl)propanoyloxyamino]-2-[3-(aziridin-1-yl)propanoyloxymethyl]-3-hydroxypropyl] 3-(aziridin-1-yl)propanoate?
The IUPAC name of [2-[3-(aziridin-1-yl)propanoyloxyamino]-2-[3-(aziridin-1-yl)propanoyloxymethyl]-3-hydroxypropyl] 3-(aziridin-1-yl)propanoate (CID 118685314) is [2-[3-(aziridin-1-yl)propanoyloxyamino]-2-[3-(aziridin-1-yl)propanoyloxymethyl]-3-hydroxypropyl] 3-(aziridin-1-yl)propanoate.
What is the SMILES notation for [2-[3-(aziridin-1-yl)propanoyloxyamino]-2-[3-(aziridin-1-yl)propanoyloxymethyl]-3-hydroxypropyl] 3-(aziridin-1-yl)propanoate?
The canonical SMILES for [2-[3-(aziridin-1-yl)propanoyloxyamino]-2-[3-(aziridin-1-yl)propanoyloxymethyl]-3-hydroxypropyl] 3-(aziridin-1-yl)propanoate is O=C(CCN1CC1)OCC(CO)(COC(=O)CCN1CC1)NOC(=O)CCN1CC1.
What is the InChIKey of [2-[3-(aziridin-1-yl)propanoyloxyamino]-2-[3-(aziridin-1-yl)propanoyloxymethyl]-3-hydroxypropyl] 3-(aziridin-1-yl)propanoate?
The InChIKey is UYBLXBHOVQOXBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4O7/c24-13-19(14-28-16(25)1-4-21-7-8-21,15-29-17(26)2-5-22-9-10-22)20-30-18(27)3-6-23-11-12-23/h20,24H,1-15H2.
What are the key properties of [2-[3-(aziridin-1-yl)propanoyloxyamino]-2-[3-(aziridin-1-yl)propanoyloxymethyl]-3-hydroxypropyl] 3-(aziridin-1-yl)propanoate?
[2-[3-(aziridin-1-yl)propanoyloxyamino]-2-[3-(aziridin-1-yl)propanoyloxymethyl]-3-hydroxypropyl] 3-(aziridin-1-yl)propanoate has a molecular weight of 428.49 g/mol, XLogP of -2.03, 16 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(aziridin-1-yl)propanoyloxyamino]-2-[3-(aziridin-1-yl)propanoyloxymethyl]-3-hydroxypropyl] 3-(aziridin-1-yl)propanoate is sourced from PubChem (CID 118685314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).