(2S)-N-[2-cyclopropylidene-2-[[1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]amino]ethyl]-3-methoxy-2-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]propanamide;methoxymethane;propane

C27H46N4O7 — CID 143460327

IUPAC(2S)-N-[2-cyclopropylidene-2-[[1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]amino]ethyl]-3-methoxy-2-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]propanamide;methoxymethane;propane
SMILESCCC.CCC(NC(CNC(=O)[C@H](COC)NC(=O)Cc1cc(C)no1)=C1CC1)C(=O)C1(C)CO1.COC
InChIInChI=1S/C22H32N4O6.C3H8.C2H6O/c1-5-16(20(28)22(3)12-31-22)24-17(14-6-7-14)10-23-21(29)18(11-30-4)25-19(27)9-15-8-13(2)26-32-15;2*1-3-2/h8,16,18,24H,5-7,9-12H2,1-4H3,(H,23,29)(H,25,27);3H2,1-2H3;1-2H3/t16?,18-,22?;;/m0../s1
InChIKeyCCUYQXKJGITTHE-CULHJLOXSA-N
MW538.69 g/mol
LogP2.23
Rot. Bonds13

About (2S)-N-[2-cyclopropylidene-2-[[1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]amino]ethyl]-3-methoxy-2-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]propanamide;methoxymethane;propane

(2S)-N-[2-cyclopropylidene-2-[[1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]amino]ethyl]-3-methoxy-2-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]propanamide;methoxymethane;propane (PubChem CID 143460327) has the molecular formula C27H46N4O7 and a molecular weight of 538.69 g/mol. Its IUPAC name is (2S)-N-[2-cyclopropylidene-2-[[1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]amino]ethyl]-3-methoxy-2-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]propanamide;methoxymethane;propane.

Molecular Properties

Compound Name(2S)-N-[2-cyclopropylidene-2-[[1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]amino]ethyl]-3-methoxy-2-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]propanamide;methoxymethane;propane
PubChem CID143460327
Molecular FormulaC27H46N4O7
Molecular Weight538.69 g/mol
Exact Mass538.34
IUPAC Name(2S)-N-[2-cyclopropylidene-2-[[1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]amino]ethyl]-3-methoxy-2-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]propanamide;methoxymethane;propane
SMILESCCC.CCC(NC(CNC(=O)[C@H](COC)NC(=O)Cc1cc(C)no1)=C1CC1)C(=O)C1(C)CO1.COC
InChIInChI=1S/C22H32N4O6.C3H8.C2H6O/c1-5-16(20(28)22(3)12-31-22)24-17(14-6-7-14)10-23-21(29)18(11-30-4)25-19(27)9-15-8-13(2)26-32-15;2*1-3-2/h8,16,18,24H,5-7,9-12H2,1-4H3,(H,23,29)(H,25,27);3H2,1-2H3;1-2H3/t16?,18-,22?;;/m0../s1
InChIKeyCCUYQXKJGITTHE-CULHJLOXSA-N
XLogP2.23
TPSA144.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.69
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2S)-N-[2-cyclopropylidene-2-[[1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]amino]ethyl]-3-methoxy-2-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]propanamide;methoxymethane;propane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-cyclopropylidene-2-[[1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]amino]ethyl]-3-methoxy-2-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]propanamide;methoxymethane;propane?
The IUPAC name of (2S)-N-[2-cyclopropylidene-2-[[1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]amino]ethyl]-3-methoxy-2-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]propanamide;methoxymethane;propane (CID 143460327) is (2S)-N-[2-cyclopropylidene-2-[[1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]amino]ethyl]-3-methoxy-2-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]propanamide;methoxymethane;propane.
What is the SMILES notation for (2S)-N-[2-cyclopropylidene-2-[[1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]amino]ethyl]-3-methoxy-2-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]propanamide;methoxymethane;propane?
The canonical SMILES for (2S)-N-[2-cyclopropylidene-2-[[1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]amino]ethyl]-3-methoxy-2-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]propanamide;methoxymethane;propane is CCC.CCC(NC(CNC(=O)[C@H](COC)NC(=O)Cc1cc(C)no1)=C1CC1)C(=O)C1(C)CO1.COC.
What is the InChIKey of (2S)-N-[2-cyclopropylidene-2-[[1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]amino]ethyl]-3-methoxy-2-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]propanamide;methoxymethane;propane?
The InChIKey is CCUYQXKJGITTHE-CULHJLOXSA-N. The full InChI is InChI=1S/C22H32N4O6.C3H8.C2H6O/c1-5-16(20(28)22(3)12-31-22)24-17(14-6-7-14)10-23-21(29)18(11-30-4)25-19(27)9-15-8-13(2)26-32-15;2*1-3-2/h8,16,18,24H,5-7,9-12H2,1-4H3,(H,23,29)(H,25,27);3H2,1-2H3;1-2H3/t16?,18-,22?;;/m0../s1.
What are the key properties of (2S)-N-[2-cyclopropylidene-2-[[1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]amino]ethyl]-3-methoxy-2-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]propanamide;methoxymethane;propane?
(2S)-N-[2-cyclopropylidene-2-[[1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]amino]ethyl]-3-methoxy-2-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]propanamide;methoxymethane;propane has a molecular weight of 538.69 g/mol, XLogP of 2.23, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-cyclopropylidene-2-[[1-(2-methyloxiran-2-yl)-1-oxobutan-2-yl]amino]ethyl]-3-methoxy-2-[[2-(3-methyl-1,2-oxazol-5-yl)acetyl]amino]propanamide;methoxymethane;propane is sourced from PubChem (CID 143460327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).